# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-21T13:41:07+01:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'I -1' AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"1001402","5.5964","0.0002","5.5879","0.0002","7.9319","0.0001","89.803","0.007","90.1","0.02","90.09","0.01","248","","","","","","","","","","","","","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","Barium lanthanum nickel hexaoxoruthenate(V)","","- Ba La Ni O6 Ru -","- Ba La Ni O6 Ru -","- Ba2 La2 Ni2 O12 Ru2 -","2","","","Battle, P D; Gibb, T C; Jones, C W; Studer, F","Spin-Glass Behavior in Sr~2~ Fe Ru O~6~ and Ba La Ni Ru O~6~: A Comparison with Antiferromagnetic Ba La Zn Ru O~6~","Journal of Solid State Chemistry","1989","78","","281","293","10.1016/0022-4596(89)90109-6","","","","","","0.096","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008195","5.552","0.001","7.126","0.001","32.233","0.006","66.94","0.01","57.08","0.01","108.51","0.02","716","","","","","","","","","","","","","2","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","TITANIUM OXIDE (6/11)","","- O11 Ti6 -","- O11 Ti6 -","- O44 Ti24 -","4","","","le Page, Y; Strobel, P","Structural chemistry of the Magneli phases Ti~n~ O~(2n-1)~, 4<=n<=9","Journal of Solid State Chemistry","1982","44","","273","281","10.1016/0022-4596(82)90374-7","","","","","","0.039","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008196","5.537","0.001","7.132","0.001","38.151","0.008","66.7","0.01","57.12","0.01","108.5","0.02","841.4","","","","","","","","","","","","","2","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","TITANIUM OXIDE (7/13)","","- O13 Ti7 -","- O13 Ti7 -","- O52 Ti28 -","4","","","le Page, Y; Strobel, P","Structural chemistry of the Magneli phases Ti~n~ O~(2n-1)~, 4<=n<=9","Journal of Solid State Chemistry","1982","44","","273","281","10.1016/0022-4596(82)90374-7","","","","","","0.036","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008197","5.526","0.001","7.133","0.001","44.059","0.006","66.54","0.01","57.18","0.01","108.51","0.01","966.9","","","","","","","","","","","","","2","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","TITANIUM OXIDE (8/15)","","- O15 Ti8 -","- O15 Ti8 -","- O60 Ti32 -","4","","","le Page, Y; Strobel, P","Structural chemistry of the Magneli phases Ti~n~ O~(2n-1)~, 4<=n<=9","Journal of Solid State Chemistry","1982","44","","273","281","10.1016/0022-4596(82)90374-7","","","","","","0.03","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008198","5.524","0.001","7.142","0.001","50.03","0.01","66.41","0.01","57.2","0.01","108.53","0.01","1094.7","","","","","","","","","","","","","2","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","TITANIUM OXIDE (9/17)","","- O17 Ti9 -","- O17 Ti9 -","- O68 Ti36 -","4","","","le Page, Y; Strobel, P","Structural chemistry of the Magneli phases Ti~n~ O~(2n-1)~, 4<=n<=9","Journal of Solid State Chemistry","1982","44","","273","281","10.1016/0022-4596(82)90374-7","","","","","","0.025","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1510959","11.181","","10.85","","10.252","","90.64","","90.05","","89.97","","1243.63","","","","","","","","","","","","","10","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","(Ba3.68 K0.12 Pb0.20) (Y Ca0.66 Gd0.34) (Si8 B2 (B1.70 Si0.30) O28 F)","","- B3.7 Ba3.68 Ca0.66 F Gd0.34 K0.12 O28 Pb0.2 Si8.3 Y -","- B3.7 Ba3.68 Ca0.66 F Gd0.34 K0.12 O28 Pb0.2 Si8.3 Y -","- B7.4 Ba7.36 Ca1.32 F2 Gd0.68 K0.24 O56 Pb0.4 Si16.6 Y2 -","2","","","Sokolova, E.V.; Pautov, L.A.; Ferraris, G.; Ivaldi, G.; Khvorov, P.V.","Crystal structure of kapitsaite-(Y), a new borosilicate isotypic with hyalotekite - Crystal chemistry of the related isomorphous series","Neues Jahrbuch fuer Mineralogie. Monatshefte (Band=Jahr) (1950-)","2000","2000","","74","84","","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1511020","6.118","","8.486","","5.257","","91.46","","89.64","","104.85","","263.728","","","","","","","","","","","","","4","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","Li Cd (B O3)","","- B Cd Li O3 -","- B Cd Li O3 -","- B4 Cd4 Li4 O12 -","4","","","Sokolova, E.V.; Belov, N.V.; Boronikhin, V.A.; Simonov, M.A.","The crystal structure of triclinic Li Cd B O3","Doklady Akademii Nauk SSSR","1979","246","","1126","1129","","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1528489","9.3775","","16.2522","","5.56143","","90.3955","","89.869","","90.034","","847.567","","","","","","","","","","","","","4","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","Li Na0.54 Ru3 O6","","- Li Na0.54 O6 Ru3 -","- Li Na0.536 O6 Ru3 -","- Li8 Na4.288 O48 Ru24 -","8","","","Foo, M.L.; Zandbergen, H.W.; Huang, Q.; He, T.; Lawes, G.; Cava, R.J.; Siegrist, T.; Ramirez, A.P.","Synthesis and characterization of the pseudo-hexagonal hollandites A Li2 Ru6 O12 (A = Na, K)","Journal of Solid State Chemistry","2006","179","","941","948","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1528490","9.3665","","19.2324","","5.5501","","90.436","","89.869","","90.025","","999.765","","","","","","","","","","","","","4","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","Na0.5 Li Ru3 O6","","- Li Na0.5 O6 Ru3 -","- Li Na0.5 O6 Ru3 -","- Li8 Na4 O48 Ru24 -","8","","","Foo, M.L.; He, T.; Zandbergen, H.W.; Ramirez, A.P.; Huang, Q.; Lawes, G.; Siegrist, T.; Cava, R.J.","Synthesis and characterization of the pseudo-hexagonal hollandites A Li2 Ru6 O12 (A = Na, K)","Journal of Solid State Chemistry","2006","179","","941","948","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1534851","6.0299","","6.0587","","8.5371","","89.86","","90.33","","90.03","","311.883","","","","","","","","","","","","","4","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","Ba2 La Ru O6","","- Ba2 La O6 Ru -","- Ba2 La O6 Ru -","- Ba4 La2 O12 Ru2 -","2","","","Battle, P.D.; Goodenough, J.B.; Price, R.","The crystal structures and magnetic properties of Ba2 La Ru O6 and Ca2 La Ru O6","Journal of Solid State Chemistry","1983","46","","234","244","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1536770","9.838","","7.185","","14.159","","93.46","","85.58","","89.47","","995.951","","","","","","","","","","","","","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","(N H4) Fe (H P O4)2","","- Fe H6 N O8 P2 -","- Fe H6 N O8 P2 -","- Fe6 H36 N6 O48 P12 -","6","","","Yakubovich, O.V.","Crystal structure of (N H4) Fe (H P O4)2","Kristallografiya","1993","38","","43","48","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1538495","12.01","","13.36","","8.13","","95","","92.7","","93.2","","1295.72","","","","","","","","","","","","","3","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","Nb Cl4 F","","- Cl4 F Nb -","- Cl4 F Nb -","- Cl32 F8 Nb8 -","8","","","Preiss, H.","Die Kristallstruktur von Nb Cl4 F","Zeitschrift fuer Anorganische und Allgemeine Chemie","1968","362","","13","18","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1556970","5.1639","","5.1863","","12.9457","","89.209","","89.675","","87.892","","346.433","","","","298","","","","100","","","","","5","I -1","-I 1","2","Fe(AsO4)0.5(SO4)0.5(OH)0.5","","ferric arsenate-sulfate","- As0.5 Fe H0.5 O4.5 S0.5 -","- As0.5 Fe O5 S0.5 -","- As2 Fe4 O20 S2 -","4","","","Paktunc, D.; Majzlan, J.; Palatinus, L.; Dutrizac, J.; Klementova, M.; Poirier, G.","Characterization of ferric arsenate-sulfate compounds: Implications for arsenic control in refractory gold processing residues","American Mineralogist","2013","98","","554","565","10.2138/am.2013.4342","","","","","","","","","","","","","","","","","","","","","has coordinates","246650","2020-10-21","18:00:00",""
"1559086","12.268","0.005","6.774","0.002","12.408","0.006","90.7","0.03","97.31","0.04","89.66","0.02","1022.7","0.7","","","123","","","","","","","","","3","I -1","-I 1","2","2-Phenyl-3,3-dimethyl-1,1-dichlorocyclopropane","","","- C11 H12 Cl2 -","- C11 H12 Cl2 -","- C44 H48 Cl8 -","4","","","Søtofte, Inger; Crossland, Ingolf","The Crystal Structures of 2-Phenyl-3,3-dimethyl-1,1-dichlorocyclopropane (I), 2-p-Chlorophenyl-3,3-dimethyl-1,1-dichlorocyclopropane (II) and 2-p-Chlorophenyl-3,3-dimethyl-1,1-dimethoxycyclopropane (III)","Acta Chemica Scandinavica","1992","46","","131","137","10.3891/acta.chem.scand.46-0131","","x-ray","0.71069","MoKα","","","0.043","","","0.055","","","","","","","","","","","has coordinates","256423","2020-10-21","18:00:00",""
"1570099","10.2296","0.0005","8.7819","0.0005","14.6776","0.0007","106.811","0.005","80.111","0.004","97.168","0.004","1239.51","0.12","120","","120","","","","","","","","","3","I -1","-I 1","2","","p-xylene:pentafluorobenzene","","- C14 H11 F5 -","- C14 H11.001 F4.999 -","- C56 H44.004 F19.996 -","4","","","Bear, Joseph Charles; Terzoudis, Nikitas; Cockcroft, Jeremy Karl","Single-crystal quality data from polycrystalline samples: finding the needle in the haystack.","IUCrJ","2023","10","6","","","10.1107/S2052252523008163","","x-ray","1.54184","CuKα","","0.077","0.0685","","","0.201","0.2184","","","","","","1.092","","","","has coordinates,has disorder","286893","2023-10-11","02:21:04",""
"2019269","13.6018","","6.6783","","17.0168","","89.683","","92.077","","99.652","","1522.87","","","","","","","","","","","","","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","Gaboxadol hydrochloride","4,5,6,7-Tetrahydroisoxazolo[5,4-c]pyridin-3-ol hydrochloride","","- C6 H9 Cl N2 O2 -","- C6 H9 Cl N2 O2 -","- C48 H72 Cl8 N16 O16 -","8","","FM3008","Lopez de Diego, Heidi; Koradia, Vishal; Bond, Andrew D.","Enantiotropically related polymorphs of gaboxadol hydrochloride","Acta Crystallographica Section C","2013","69","11","1234","1237","10.1107/S0108270113025961","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103956","14.2624","0.0002","14.2808","0.0002","7.234","0.0001","90.001","0.01","90.509","0.001","90.001","0.01","1473.35","0.04","320","2","","","","","","","","","","3","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","lead aluminum fluoride","pentalead trialuminum nonadecafluoride","","- Al3 F19 Pb5 -","- Al3 F19 Pb5 -","- Al12 F76 Pb20 -","4","","BR0115","Abrahams, S. C.; Ravez, J.; Ritter, H.; Ihringer, J.","Structure‒property correlation over five phases and four transitions in Pb~5~Al~3~F~19~","Acta Crystallographica Section B","2003","59","5","557","574","10.1107/S0108768103011509","","","","","","","","","","","","","","2.3","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2108233","8.1618","0.0001","12.8632","0.0002","14.1898","0.0002","93.5211","0.0015","116.117","0.0011","90.5754","0.0009","1333.97","0.03","100","","100","","","","","","","","Lake Co., Oregon","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","labradorite","- Al1.67 Ca0.67 Na0.33 O8 Si2.33 -","- Al1.67 Ca0.67 Na0.33 O8 Si2.32995 -","- Al13.36 Ca5.36 Na2.64 O64 Si18.6396 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","neutron","","neutron","","0.0707","0.0633","","","0.2027","0.2123","","","","1.4","1.4","1.4","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108234","8.1618","0.0001","12.8632","0.0002","14.1898","0.0002","93.5211","0.0015","116.117","0.0011","90.5754","0.0009","1333.97","0.03","100","","100","","","","","","","","Lake Co., Oregon","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","labradorite","- Al1.67 Ca0.67 Na0.33 O8 Si2.33 -","- Al1.67 Ca0.67 Na0.33 O8.0005 Si2.32995 -","- Al13.36 Ca5.36 Na2.64 O64.004 Si18.6396 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","neutron","","neutron","","0.0622","0.0553","","","0.1849","0.194","","","","1.28","1.28","1.28","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108235","8.1635","0.0002","12.8615","0.0002","14.1936","0.0003","93.5104","0.0019","116.124","0.002","90.5297","0.0013","1334.41","0.05","100","","100","","","","","","","","Lake Superior, Minnesota","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","labradorite","- Al1.66 Ca0.66 Na0.34 O8 Si2.34 -","- Al1.66 Ca0.66 Na0.34 O8 Si2.34 -","- Al13.28 Ca5.28 Na2.72 O64 Si18.72 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","neutron","","neutron","","0.0813","0.0751","","","0.254","0.2596","","","","1.95","1.95","1.92","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108236","8.1635","0.0002","12.8615","0.0002","14.1936","0.0003","93.5104","0.0019","116.124","0.002","90.5297","0.0013","1334.41","0.05","100","","100","","","","","","","","Lake Superior, Minnesota","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","labradorite","- Al1.66 Ca0.66 Na0.34 O8 Si2.34 -","- Al1.66 Ca0.66 Na0.34 O8.0005 Si2.34 -","- Al13.28 Ca5.28 Na2.72 O64.004 Si18.72 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","neutron","","neutron","","0.0736","0.0675","","","0.2388","0.2443","","","","1.83","1.83","1.81","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108237","8.1652","0.0001","12.8633","0.0001","14.1832","0.0001","93.4685","0.001","116.073","0.0011","90.73","0.0007","1334.35","0.03","100","","100","","","","","","","","Split Rock, Lake Superior, Minnesota","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","bytownite","- Al1.75 Ca0.75 Na0.25 O8 Si2.25 -","- Al1.75 Ca0.75 Na0.25 O8 Si2.24995 -","- Al14 Ca6 Na2 O64 Si17.9996 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","neutron","","neutron","","0.0682","0.0604","","","0.2058","0.2158","","","","1.42","1.42","1.42","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108238","8.1652","0.0001","12.8633","0.0001","14.1832","0.0001","93.4685","0.001","116.073","0.0011","90.73","0.0007","1334.35","0.03","100","","100","","","","","","","","Split Rock, Lake Superior, Minnesota","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","bytownite","- Al1.75 Ca0.75 Na0.25 O8 Si2.25 -","- Al1.75 Ca0.75 Na0.25 O8 Si2.24995 -","- Al14 Ca6 Na2 O64 Si17.9996 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","neutron","","neutron","","0.0531","0.046","","","0.1739","0.1836","","","","1.2","1.2","1.21","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108239","8.1618","0.0001","12.8632","0.0002","14.1898","0.0002","93.5211","0.0015","116.117","0.0011","90.5754","0.0009","1333.97","0.03","100","","100","","","","","","","","Lake Co., Oregon","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","labradorite","- Al1.67 Ca0.67 Na0.33 O8 Si2.33 -","- Al1.67 Ca0.67 Na0.33 O8 Si2.32995 -","- Al13.36 Ca5.36 Na2.64 O64 Si18.6396 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","x-ray","0.71073","MoKα","","0.041","0.0334","","","0.1105","0.114","","","","1.97","1.97","1.8","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108240","8.1635","0.0002","12.8615","0.0002","14.1936","0.0003","93.5104","0.0019","116.124","0.002","90.5297","0.0013","1334.41","0.05","100","","100","","","","","","","","Lake Superior, Minnesota","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","labradorite","- Al1.66 Ca0.66 Na0.34 O8 Si2.34 -","- Al1.66 Ca0.66 Na0.34 O8 Si2.34 -","- Al13.28 Ca5.28 Na2.72 O64 Si18.72 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","x-ray","0.71073","MoKα","","0.0473","0.0399","","","0.1239","0.1262","","","","2.26","2.26","2.05","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108241","8.1652","0.0001","12.8633","0.0001","14.1832","0.0001","93.4685","0.001","116.073","0.0011","90.73","0.0007","1334.35","0.03","100","","100","","","","","","","","Split Rock, Lake Superior, Minnesota","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","bytownite","- Al1.75 Ca0.75 Na0.25 O8 Si2.25 -","- Al1.75 Ca0.75 Na0.25 O8 Si2.24995 -","- Al14 Ca6 Na2 O64 Si17.9996 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","x-ray","0.71073","MoKα","","0.0361","0.03","","","0.0941","0.0971","","","","1.69","1.69","1.54","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108242","8.1662","0.0001","12.868","0.0001","14.1927","0.0001","93.4772","0.001","116.143","0.001","90.6664","0.0006","1335.14","0.02","100","","100","","","","","","","","Crystal Bay, Lake Superior, Minnesota","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","bytownite","- Al1.75 Ca0.75 Na0.25 O8 Si2.25 -","- Al1.74995 Ca0.75005 Na0.25005 O8 Si2.25005 -","- Al13.9996 Ca6.0004 Na2.0004 O64 Si18.0004 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","x-ray","0.71073","MoKα","","0.0295","0.0268","","","0.099","0.1003","","","","2.06","2.06","1.96","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108243","8.172","0.0003","12.8675","0.0002","14.189","0.0001","93.4437","0.0013","116.073","0.002","90.649","0.002","1336.58","0.06","293","","100","","","","","","","","Crystal Bay, Lake Superior, Minnesota","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","bytownite","- Al1.75 Ca0.75 Na0.25 O8 Si2.25 -","- Al1.75 Ca0.75 Na0.24995 O8 Si2.25 -","- Al14 Ca6 Na1.9996 O64 Si18 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","x-ray","0.71073","MoKα","","0.0295","0.0257","","","0.0913","0.0927","","","","1.78","1.78","1.65","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"2108244","8.1602","0.0001","12.8612","0.0001","14.1975","0.0001","93.5348","0.0011","116.118","0.0011","90.4334","0.0008","1334.33","0.03","100","","100","","","","","","","","Mexico","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","labradorite","- Al1.6 Ca0.6 Na0.4 O8 Si2.4 -","- Al3.866 Ca0.789 O8 -","- Al30.928 Ca6.312 O64 -","8","","DK5063","Jin, Shiyun; Wang, Xiaoping; Xu, Huifang","Revisiting the <i>I</i>{øverline <b>1</b>} structures of high-temperature Ca-rich plagioclase feldspar ‒ a single-crystal neutron and X-ray diffraction study","Acta Crystallographica Section B","2018","74","2","","","10.1107/S2052520618003219","","x-ray","0.71073","MoKα","","0.0497","0.0273","","","0.0804","0.0883","","","","1.63","1.63","1.27","","","","has coordinates,has Fobs","207153","2020-10-21","18:00:00",""
"4001302","5.566661","0.000021","5.566118","0.000021","7.919158","0.000017","89.9907","0.0019","89.9723","0.0009","89.9962","0.0018","245.373","0.0014","","","","","","","","","","","","4","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","","- Mg Mo O6 Sr2 -","- Mg Mo O6 Sr2 -","- Mg2 Mo2 O12 Sr4 -","2","","","Bernuy-Lopez, Carlos; Allix, Mathieu; Bridges, Craig A.; Claridge, John B.; Rosseinsky, Matthew J.","Sr2MgMoO6-δ: Structure, Phase Stability, and Cation Site Order Control of Reduction","Chemistry of Materials","2007","19","5","1035","","10.1021/cm0624116","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","178377","2020-10-21","18:00:00",""
"4001304","5.56906","0.00004","5.57039","0.00004","7.92407","0.00005","89.978","0.006","90.01","0.004","90.015","0.0034","245.819","0.003","","","","","","","","","","","","4","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","","- Mg Mo O6 Sr2 -","- Mg Mo O6.0018 Sr2 -","- Mg2 Mo2 O12.0036 Sr4 -","2","","","Bernuy-Lopez, Carlos; Allix, Mathieu; Bridges, Craig A.; Claridge, John B.; Rosseinsky, Matthew J.","Sr2MgMoO6-δ: Structure, Phase Stability, and Cation Site Order Control of Reduction","Chemistry of Materials","2007","19","5","1035","","10.1021/cm0624116","powder diffraction","neutron","","","","","","","","","","0.04862","","2.11","","","","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4001305","5.569801","0.000016","5.569576","0.000016","7.923807","0.000017","89.9878","0.0012","89.9992","0.0022","90.0048","0.0016","245.808","0.0011","","","","","","","","","","","","4","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","","- Mg0.5 Mo0.5 O3 Sr -","- Mg0.5 Mo0.5 O3 Sr -","- Mg2 Mo2 O12 Sr4 -","4","","","Bernuy-Lopez, Carlos; Allix, Mathieu; Bridges, Craig A.; Claridge, John B.; Rosseinsky, Matthew J.","Sr2MgMoO6-δ: Structure, Phase Stability, and Cation Site Order Control of Reduction","Chemistry of Materials","2007","19","5","1035","","10.1021/cm0624116","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4001307","5.572983","0.000031","5.5775","0.00004","7.92131","0.00004","89.9397","0.0008","90.0234","0.0009","89.9524","0.0007","246.22","0.003","","","","","","","","","","","","4","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","","- Mg Mo O5.97 Sr2 -","- Mg Mo O5.968 Sr2 -","- Mg2 Mo2 O11.936 Sr4 -","2","","","Bernuy-Lopez, Carlos; Allix, Mathieu; Bridges, Craig A.; Claridge, John B.; Rosseinsky, Matthew J.","Sr2MgMoO6-δ: Structure, Phase Stability, and Cation Site Order Control of Reduction","Chemistry of Materials","2007","19","5","1035","","10.1021/cm0624116","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","178377","2020-10-21","18:00:00",""
"4001312","5.571514","0.000015","5.57772","0.00004","7.92034","0.00004","89.8921","0.0007","89.987","0.0003","89.923","0.0005","246.135","0.002","","","","","","","","","","","","4","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","","- Mg0.5 Mo0.5 O3 Sr -","- Mg0.5 Mo0.5 O3 Sr -","- Mg2 Mo2 O12 Sr4 -","4","","","Bernuy-Lopez, Carlos; Allix, Mathieu; Bridges, Craig A.; Claridge, John B.; Rosseinsky, Matthew J.","Sr2MgMoO6-δ: Structure, Phase Stability, and Cation Site Order Control of Reduction","Chemistry of Materials","2007","19","5","1035","","10.1021/cm0624116","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4002376","5.9764","","5.9795","","8.5988","","89.86","","90.041","","90.013","","307.285","","","","","","","","","","","","","4","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","Ba2 Nd Mo O6","","- Ba2 Mo Nd O6 -","- Ba2 Mo Nd O6 -","- Ba4 Mo2 Nd2 O12 -","2","","","Cussen, E.J.; Lynham, D.R.; Rogers, J.","Magnetic order arising from structural distortion: structure and magnetic properties of Ba2 Ln Mo O6","Chemistry of Materials (1,1989-)","2006","18","","2855","2866","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"4002463","5.6097","","7.8719","","5.5752","","90.199","","90.154","","89.988","","246.193","","","","","","","","","","","","","4","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","La (Ti O2 N)","","- La N O2 Ti -","- La N1.01 O1.99 Ti -","- La4 N4.04 O7.96 Ti4 -","4","","","Clarke, S.J.; Guinot, B.P.; Michie, C.W.; Rosseinsky, M.J.; Calmont, M.J.C.","Oxynitride perovskites: synthesis and structures of La Zr O2 N, Nd Ti O2 N and La Ti O2 N and comparison with oxide perovskites","Chemistry of Materials (1,1989-)","2002","14","","288","294","10.1021/cm010577v","","","","","","","","","","","","","","","","","","","","","has coordinates","231203","2020-10-21","18:00:00",""
"7024189","9.79196","0.00017","7.11846","0.00011","14.17371","0.00025","93.4228","0.0013","85.5686","0.0014","89.3939","0.0014","983.13","0.03","50","2","50","2","","","","","","","","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","ammonium-iron(iii) bis(hydrogenphosphate)","ammonium-iron(III) bis(hydrogenphosphate)","","- D6 Fe N O8 P2 -","- D6 Fe N O8 P2 -","- D36 Fe6 N6 O48 P12 -","6","","","Alfonso, Belén F; Blanco, Jesús A; Fernández-Díaz, Maria Teresa; Trobajo, Camino; Khainakov, Sergei A.; García, José R","On the crystal structure and thermal decomposition of ammonium-iron(III) bis(hydrogenphosphate).","Dalton transactions (Cambridge, England : 2003)","2010","39","7","1791","1796","10.1039/b912427f","powder diffraction","neutron","1.59361","neutron","","","","","","","","0.06213","","0.89","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7205350","9.406","0.0019","9.986","0.002","74.231","0.015","88.87","0.03","89.52","0.03","90.14","0.03","6971","2","300","2","300","2","","","","","","","","6","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","","- C46 H36 Br4 Cl2 Co S32 -","- C46 H36 Br4 Cl2 Co S32 -","- C184 H144 Br16 Cl8 Co4 S128 -","4","","","Shilov, Gena V.; Zhilyaeva, Elena I.; Flakina, Alexandra M.; Torunova, Svetlana A.; Lyubovskii, Rustem B.; Aldoshin, Sergey M.; Lyubovskaya, Rimma N.","Phase transition at 320 K in a new layered organic metal conductor (BEDT-TTF)4CoBr4(C6H4Cl2)","CrystEngComm","2011","13","5","1467","","10.1039/c0ce00409j","","","0.71073","MoKα","","0.3225","0.0731","","","0.1519","0.1723","","","","","","1.011","","","","has coordinates","180384","2020-10-21","18:00:00",""
"7218671","9.401","0.004","9.981","0.004","74.39","0.04","91.03","0.04","89.57","0.04","89.71","0.04","6979","6","260","2","260","2","","","","","","","","6","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","bis(ethylenedithio)tetrathiafulvalenium_tetrabromomanganate(II)_dichlorobenzene_(4/1/1)","","","- C46 H36 Br4 Cl2 Mn S32 -","- C46 H36 Br4 Cl2 Mn S32 -","- C184 H144 Br16 Cl8 Mn4 S128 -","4","","","Zhilyaeva, Elena I.; Shilov, Gennadii V.; Torunova, Svetlana A.; Flakina, Alexandra M.; Lyubovskii, Rustem B.; Pesotskii, Sergey I.; Aldoshin, Sergey M.; Lyubovskaya, Rimma N.","Phase transitions in θ-(ET)4MnBr4(C6H6−nCln) (n = 1, 2) driven by ordering in anion and/or cation layers","CrystEngComm","2014","16","43","10103","","10.1039/C4CE01440E","","","0.71073","MoKα","","0.2171","0.0523","","","0.0871","0.0992","","","","","","0.995","","","","has coordinates","288536","2023-12-24","00:28:33",""
"7241744","9.5531","0.0008","9.7052","0.0008","76.0688","0.001","89.884","0.004","89.917","0.004","89.798","0.007","7052.6","0.8","100","1","100","1","","","","","","","","6","I -1","-I 1","2","","","","- C46 H37 Cd Cl I4 S32 -","- C46 H37 Cd Cl I4 S32 -","- C184 H148 Cd4 Cl4 I16 S128 -","4","","","Shilov, Gennadii V.; Zhilyaeva, Elena I.; Flakina, Alexandra M.; Aldoshin, Sergey M.; Konarev, Dmitri V.; Lyubovskii, Rustem B.; Lyubovskaya, Rimma N.","Phase transformations of iodine-containing dual-layered conductor θ-(ET)4CdI4(PhCl) upon cooling","CrystEngComm","2020","22","46","8054","8062","10.1039/D0CE01375G","","","0.7107","MoKα","","0.1281","0.1021","","","0.2609","0.2897","","","","","","1.026","","","","has coordinates,has disorder","259733","2020-12-10","03:37:08",""
"7243462","9.478","0.0003","9.9772","0.0003","74.311","0.002","91.03","0.003","90.423","0.002","90.136","0.003","7025.8","0.4","315","1","315","1","","","","","","","","6","I -1","-I 1","2","","","","- C46 H36 Br4 Cl2 S32 Zn -","- C46 H36 Br4 Cl2 S32 Zn -","- C184 H144 Br16 Cl8 S128 Zn4 -","4","","","Shilov, Gennady V.; Zhilyaeva, Elena I.; Aldoshin, Sergey M.; Flakina, Alexandra M.; Lyubovskii, Rustem B.; Pesotskii, Sergei I.; Lyubovskaya, Rimma N.","Evolution of crystal structure of dual layered molecular conductor (ET)4ZnBr4(C6H4Cl2) with temperature","CrystEngComm","2021","23","37","6620","6625","10.1039/D1CE00902H","","","0.7107","MoKα","","0.1607","0.0847","","","0.1527","0.1954","","","","","","1.043","","","","has coordinates,has disorder","269671","2021-10-06","14:49:34",""
"7243463","9.31052","0.00018","9.9603","0.0002","74.2011","0.0015","91.3016","0.0016","90.4551","0.0016","90.3631","0.0016","6878.9","0.2","180","1","180","1","","","","","","","","6","I -1","-I 1","2","","","","- C46 H36 Br4 Cl2 S32 Zn -","- C46 H36 Br4 Cl2 S32 Zn -","- C184 H144 Br16 Cl8 S128 Zn4 -","4","","","Shilov, Gennady V.; Zhilyaeva, Elena I.; Aldoshin, Sergey M.; Flakina, Alexandra M.; Lyubovskii, Rustem B.; Pesotskii, Sergei I.; Lyubovskaya, Rimma N.","Evolution of crystal structure of dual layered molecular conductor (ET)4ZnBr4(C6H4Cl2) with temperature","CrystEngComm","2021","23","37","6620","6625","10.1039/D1CE00902H","","","0.7107","MoKα","","0.1027","0.0776","","","0.1211","0.1314","","","","","","1.113","","","","has coordinates","269671","2021-10-06","14:49:34",""
"7243464","9.38534","0.00017","9.99249","0.00019","74.2113","0.0014","91.1767","0.0015","90.4551","0.0015","90.1829","0.0015","6958","0.2","280","1","280","1","","","","","","","","6","I -1","-I 1","2","","","","- C46 H36 Br4 Cl2 S32 Zn -","- C46 H36 Br4 Cl2 S32 Zn -","- C184 H144 Br16 Cl8 S128 Zn4 -","4","","","Shilov, Gennady V.; Zhilyaeva, Elena I.; Aldoshin, Sergey M.; Flakina, Alexandra M.; Lyubovskii, Rustem B.; Pesotskii, Sergei I.; Lyubovskaya, Rimma N.","Evolution of crystal structure of dual layered molecular conductor (ET)4ZnBr4(C6H4Cl2) with temperature","CrystEngComm","2021","23","37","6620","6625","10.1039/D1CE00902H","","","0.7107","MoKα","","0.0988","0.0593","","","0.1022","0.1221","","","","","","0.991","","","","has coordinates","269671","2021-10-06","14:49:34",""
"7243465","9.28488","0.00018","9.9294","0.0002","74.1606","0.0014","91.2956","0.0017","90.4755","0.0015","90.4013","0.0018","6834.9","0.2","130","1","130","1","","","","","","","","6","I -1","-I 1","2","","","","- C46 H36 Br4 Cl2 S32 Zn -","- C46 H36 Br4 Cl2 S32 Zn -","- C184 H144 Br16 Cl8 S128 Zn4 -","4","","","Shilov, Gennady V.; Zhilyaeva, Elena I.; Aldoshin, Sergey M.; Flakina, Alexandra M.; Lyubovskii, Rustem B.; Pesotskii, Sergei I.; Lyubovskaya, Rimma N.","Evolution of crystal structure of dual layered molecular conductor (ET)4ZnBr4(C6H4Cl2) with temperature","CrystEngComm","2021","23","37","6620","6625","10.1039/D1CE00902H","","","0.7107","MoKα","","0.0974","0.0719","","","0.1386","0.1494","","","","","","1.089","","","","has coordinates","269671","2021-10-06","14:49:34",""
"7243466","9.3549","0.0002","9.9886","0.0003","74.2441","0.0018","91.25","0.002","90.478","0.002","90.243","0.002","6935.6","0.3","240","1","240","0.1","","","","","","","","6","I -1","-I 1","2","","","","- C46 H36 Br4 Cl2 S32 Zn -","- C46 H36 Br4 Cl2 S32 Zn -","- C184 H144 Br16 Cl8 S128 Zn4 -","4","","","Shilov, Gennady V.; Zhilyaeva, Elena I.; Aldoshin, Sergey M.; Flakina, Alexandra M.; Lyubovskii, Rustem B.; Pesotskii, Sergei I.; Lyubovskaya, Rimma N.","Evolution of crystal structure of dual layered molecular conductor (ET)4ZnBr4(C6H4Cl2) with temperature","CrystEngComm","2021","23","37","6620","6625","10.1039/D1CE00902H","","","0.7107","MoKα","","0.1116","0.0678","","","0.1254","0.1432","","","","","","1.027","","","","has coordinates","269671","2021-10-06","14:49:34",""
"8103723","11.9197","","11.9225","","11.9199","","90.03","","90.12","","89.98","","1693.96","","","","","","","","","","","","","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","Ca3 (Al1.3325 Fe.6675) Si3 O12","","- Al1.3325 Ca3 Fe0.6675 O12 Si3 -","- Al1.3325 Ca3 Fe0.6675 O12 Si3 -","- Al10.66 Ca24 Fe5.34 O96 Si24 -","8","","","Takeuchi, Y.; Umizu, S.; Haga, N.; Sato, G.","The derivate structure of silicate garnets in grandite","Zeitschrift fuer Kristallographie (149,1979-)","1982","158","","53","99","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"8104344","8.188","","12.882","","14.196","","93.37","","116.04","","90.87","","1341.63","","","","","","","","","","","","","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","Ca.85 Na.14 Al1.86 Si2.14 O8","","- Al1.86 Ca0.85 Na0.14 O8 Si2.14 -","- Al1.855 Ca0.85 Na0.14 O8 Si2.145 -","- Al14.84 Ca6.8 Na1.12 O64 Si17.16 -","8","","","Chiari, G.; Benna, P.; Bruno, E.","The structure of bytownite (An85). A new refinement.","Zeitschrift fuer Kristallographie (149,1979-)","1984","169","","35","49","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"9000606","9.807","","10.68","","7.091","","99.58","","99.99","","83.79","","718.832","","","","","","","","","","","","","4","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Bustamite","- Ca0.36 Mn0.64 O3 Si -","- Ca0.36 Mn0.64 O3 Si -","- Ca4.32 Mn7.68 O36 Si12 -","12","","","Ohashi, Y.; Finger, L. W.","The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite, wollastonite, and the pectolite-schizolite-serandite series sample Mn-BS, from Mitsuka, Gifu, Japan","American Mineralogist","1978","63","","274","288","","","","","","","","","","","","","","","","","","","","","","has coordinates","283850","2023-05-18","07:16:17",""
"9000607","9.864","","10.79","","7.139","","99.53","","99.71","","83.83","","736.123","","","","","","","","","","","","","4","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Bustamite","- Ca3.11 Mn2.89 O18 Si6 -","- Ca3.11 Mn2.89 O18 Si6 -","- Ca6.22 Mn5.78 O36 Si12 -","2","","","Ohashi, Y.; Finger, L. W.","The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite, wollastonite, and the pectolite-schizolite-serandite series sample BS, from Hijikuzu, Iwate, Japan","American Mineralogist","1978","63","","274","288","","","","","","","","","","","","","","","","","","","","","","has coordinates","283850","2023-05-18","07:16:19",""
"9000608","9.994","","10.946","","7.231","","99.3","","100.56","","83.29","","764.303","","","","","","","","","","","","","4","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Bustamite","- Ca4.88 Mn1.12 O18 Si6 -","- Ca4.88 Mn1.12 O18 Si6 -","- Ca9.76 Mn2.24 O36 Si12 -","2","","","Ohashi, Y.; Finger, L. W.","The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite, wollastonite, and the pectolite-schizolite-serandite series sample Ca-BS, from Hijikuzu, Iwate, Japan","American Mineralogist","1978","63","","274","288","","","","","","","","","","","","","","","","","","","","","","has coordinates","283850","2023-05-18","07:16:23",""
"9000793","10.273","","11.91","","12.001","","105.77","","110.64","","87.13","","1320.67","","","","","","","","","","","","","6","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Santaclaraite","- Ca0.92 H4 Mg0.05 Mn4.03 O17 Si5 -","- Ca0.92 H4 Mg0.05 Mn4.03 O17 Si5 -","- Ca3.68 H16 Mg0.2 Mn16.12 O68 Si20 -","4","","","Ohashi Y; Finger L W","The crystal structure of santaclaraite, CaMn4[Si5O14(OH)](OH)*H2O: The role of hydrogen atoms in the pyroxenoid structure","American Mineralogist","1981","66","","154","168","","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:41:56",""
"9000861","11.31","","10.955","","10.317","","90.43","","90.02","","90.16","","1278.25","","","","","","","","","","","","","8","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Hyalotekite","- B2 Ba2.838 Be0.38 Ca2 F O28 Pb1.162 Si9.62 -","- B2 Ba2.838 Be0.38 Ca2 F O28 Pb1.162 Si9.62 -","- B4 Ba5.676 Be0.76 Ca4 F2 O56 Pb2.324 Si19.24 -","2","","","Moore, P. B.; Araki, T.; Ghose, S.","Hyalotekite, a complex lead borosilicate: Its crystal structure and the lone-pair effect of Pb(II)","American Mineralogist","1982","67","","1012","1020","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:40",""
"9001124","11.845","","11.858","","11.846","","90","","90","","90","","1663.87","","","","","","","","","","","","","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Grossular","- Al7.02 Ca9.9 Fe3.08 O48 Si12 -","- Al7.02 Ca9.9 Fe3.08 O48 Si12 -","- Al14.04 Ca19.8 Fe6.16 O96 Si24 -","2","","","Allen, F. M.; Buseck, P. R.","XRD, FTIR, and TEM studies of optically anisotropic grossular garnets Sample: before heating Note: Data was obtained from the ICSD","American Mineralogist","1988","73","","568","584","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:40",""
"9001125","11.837","","11.84","","11.836","","90.01","","89.98","","90","","1658.82","","","","","","","","","","","","","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Grossular","- Al1.78 Ca2.475 Fe0.745 O12 Si3 -","- Al1.78 Ca2.475 Fe0.745 O12 Si3 -","- Al14.24 Ca19.8 Fe5.96 O96 Si24 -","8","","","Allen, F. M.; Buseck, P. R.","XRD, FTIR, and TEM studies of optically anisotropic grossular garnets Sample: after heating Note: Data was obtained from the ICSD","American Mineralogist","1988","73","","568","584","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:40",""
"9001173","8.042","","12.748","","13.964","","92.2","","115.27","","92.65","","1290.52","","","","","","","","3100000","","","","Val Pasmeda, Austria","4","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Anorthite","- Al2 Ca O8 Si2 -","- Al2 Ca O8 Si2 -","- Al16 Ca8 O64 Si16 -","8","","","Angel, R. J.","High-pressure structure of anorthite Sample: P = 31 kbar","American Mineralogist","1988","73","","1114","1119","","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:41:57",""
"9001253","12.048","","12.048","","12.048","","90","","90","","90","","1748.82","","","","","","","","","","","","","4","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Andradite","- Ca3 Fe1.885 O12 Si3 -","- Ca3 Fe1.885 O12 Si3 -","- Ca24 Fe15.08 O96 Si24 -","8","","","Kingma, K. J.; Downs, J. W.","Crystal-structure analysis of a birefringent andradite","American Mineralogist","1989","74","","1307","1316","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:41",""
"9001260","8.1796","","12.8747","","14.172","","93.134","","115.885","","91.236","","1338.99","","","","","","","","","","","","","4","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Anorthite","- Al Ca O4 Si -","- Al Ca O4 Si -","- Al16 Ca16 O64 Si16 -","16","","","Angel, R. J.; Carpenter, M. A.; Finger, L. W.","Structural variation associated with compositional variation and order-disorder behavior in anorthite-rich feldspars sample from Monte Somma","American Mineralogist","1990","75","","150","162","","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:41:57",""
"9001261","8.178","","12.87","","14.175","","93.17","","115.97","","91.15","","1337.6","","","","","","","","","","","","","4","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Anorthite","- Al Ca O4 Si -","- Al Ca O4 Si -","- Al16 Ca16 O64 Si16 -","16","","","Angel, R. J.; Carpenter, M. A.; Finger, L. W.","Structural variation associated with compositional variation and order-disorder behavior in anorthite-rich feldspars sample #115082a","American Mineralogist","1990","75","","150","162","","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:41:57",""
"9002634","11.965","","11.965","","11.965","","90","","90.14","","90.01","","1712.92","","","","","","","","","","","","","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Uvarovite","- Al0.538 Ca3 Cr1.462 O12 Si3 -","- Al0.53775 Ca3 Cr1.46225 O12 Si3 -","- Al4.302 Ca24 Cr11.698 O96 Si24 -","8","","","Wildner, M.; Andrut, M.","The crystal chemistry of birefringent natural uvarovites: Part II. Single-crystal X-ray structures Sample: Sar-k12","American Mineralogist","2001","86","","1231","1251","","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:29",""
"9002636","11.925","","11.926","","11.926","","90.04","","90.1","","90.04","","1696.08","","","","","","","","","","","","","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Uvarovite","- Al0.939 Ca3 Cr1.061 O12 Si3 -","- Al0.939 Ca3 Cr1.061 O12 Si3 -","- Al7.512 Ca24 Cr8.488 O96 Si24 -","8","","","Wildner, M.; Andrut, M.","The crystal chemistry of birefringent natural uvarovites: Part II. Single-crystal X-ray structures Sample: Ska-1","American Mineralogist","2001","86","","1231","1251","","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:29",""
"9003088","8.361","","12.973","","14.259","","90.79","","115.55","","90.62","","1395.01","","","","293.15","","","","","","","","","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Feldspar","- Al2 Ca0.2 O8 Si2 Sr0.8 -","- Al2 Ca0.2 O8 Si2 Sr0.8 -","- Al16 Ca1.6 O64 Si16 Sr6.4 -","8","","","Benna, P.; Bruno, E.","Single-crystal in situ high-temperature structural investigation of the I-1 - I2/c phase transition in Ca0.2Sr0.8Al2Si2O8 feldspar T = 20 C","American Mineralogist","2003","88","","1532","1541","","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:06",""
"9003089","8.367","","12.968","","14.266","","90.68","","115.51","","90.54","","1396.72","","","","473.15","","","","","","","","","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Feldspar","- Al2 Ca0.2 O8 Si2 Sr0.8 -","- Al2 Ca0.2 O8 Si2 Sr0.8 -","- Al16 Ca1.6 O64 Si16 Sr6.4 -","8","","","Benna, P.; Bruno, E.","Single-crystal in situ high-temperature structural investigation of the I-1 - I2/c phase transition in Ca0.2Sr0.8Al2Si2O8 feldspar T = 200 C","American Mineralogist","2003","88","","1532","1541","","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:06",""
"9003090","8.377","","12.971","","14.275","","90.46","","115.49","","90.3","","1400","","","","673.15","","","","","","","","","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Feldspar","- Al2 Ca0.2 O8 Si2 Sr0.8 -","- Al2 Ca0.2 O8 Si2 Sr0.8 -","- Al16 Ca1.6 O64 Si16 Sr6.4 -","8","","","Benna, P.; Bruno, E.","Single-crystal in situ high-temperature structural investigation of the I-1 - I2/c phase transition in Ca0.2Sr0.8Al2Si2O8 feldspar T = 400 C","American Mineralogist","2003","88","","1532","1541","","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:06",""
"9003091","8.379","","12.971","","14.278","","90.11","","115.48","","90.06","","1400.85","","","","773.15","","","","","","","","","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Feldspar","- Al2 Ca0.2 O8 Si2 Sr0.8 -","- Al2 Ca0.2 O8 Si2 Sr0.8 -","- Al16 Ca1.6 O64 Si16 Sr6.4 -","8","","","Benna, P.; Bruno, E.","Single-crystal in situ high-temperature structural investigation of the I-1 - I2/c phase transition in Ca0.2Sr0.8Al2Si2O8 feldspar T = 500 C","American Mineralogist","2003","88","","1532","1541","","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:06",""
"9009246","8.752","","5.069","","10.244","","109.33","","97.66","","88.34","","424.962","","","","","","","","","","","","","3","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Nordstrandite","- Al H3 O3 -","- Al H3 O3 -","- Al8 H24 O24 -","8","","","Saalfeld, H.; Jarchow, O.","Die Kristallstruktur von Nordstrandit, Al(OH)3","Neues Jahrbuch fur Mineralogie, Abhandlungen","1968","109","","185","191","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:47",""
"9010018","10.273","","11.91","","12.001","","105.77","","110.64","","89.13","","1317.06","","","","","","","","","","","","","6","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Santaclaraite","- Ca0.92 H4 Mg0.05 Mn4.03 O17 Si5 -","- Ca0.92 H4 Mg0.05 Mn4.03 O17 Si5 -","- Ca3.68 H16 Mg0.2 Mn16.12 O68 Si20 -","4","","","Ohashi, Y.; Finger, L. W.","The crystal structure of santaclaraite, CaMn4[Si5O14(OH)](OH)*H2O: The role of hydrogen atoms in the pyroxenoid structure Note: gamma angle revised according to Am Min 66 (1981) 1281","American Mineralogist","1981","66","","154","168","","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:09",""
"9010286","8.37","","12.967","","14.262","","90.58","","115.55","","90.44","","1396.34","","","","","","","","100","","","","Synthetic","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Slawsonite","- Al2 Ca0.2 O8 Si2 Sr0.8 -","- Al2 Ca0.2 O8 Si2 Sr0.8 -","- Al16 Ca1.6 O64 Si16 Sr6.4 -","8","","","Benna, P.; Nestola, F.; Ballaran, T. B.; Balic-Zunic T; Lundegaard, L. F.; Bruno, E.","The high-pressure structural configurations of Ca0.2Sr0.8Al2Si2O8 feldspar: The I-1-I2/c and I2/c-P2_1/c phase transitions Sample: P = 0.0001 GPa","American Mineralogist","2007","92","","1190","1199","10.2138/am.2007.2402","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:09",""
"9010287","8.256","","12.842","","14.088","","90.51","","115.38","","90.88","","1349.14","","","","","","","","3200000","","","","Synthetic","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Slawsonite","- Al2 Ca0.2 O8 Si2 Sr0.8 -","- Al2 Ca0.2 O8 Si2 Sr0.8 -","- Al16 Ca1.6 O64 Si16 Sr6.4 -","8","","","Benna, P.; Nestola, F.; Ballaran, T. B.; Balic-Zunic T; Lundegaard, L. F.; Bruno, E.","The high-pressure structural configurations of Ca0.2Sr0.8Al2Si2O8 feldspar: The I-1-I2/c and I2/c-P2_1/c phase transitions Sample: P = 3.2 GPa","American Mineralogist","2007","92","","1190","1199","10.2138/am.2007.2402","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:09",""
"9011200","8.183","","12.883","","14.186","","93.38","","115.87","","90.82","","1341.96","","","","","","","","","","quenched from 1723 K","","","5","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Bytownite","- Al0.92 Ca0.43 Na0.07 O4 Si1.08 -","- Al0.92 Ca0.43 Na0.07 O4 Si1.08 -","- Al14.72 Ca6.88 Na1.12 O64 Si17.28 -","16","","","Facchinelli, A.; Bruno, E.; Chiari, G.","The structure of bytownite quenched from 1723 K Locality: satellite dyke, Traversella stock, Sesia Lanzo zone, Western Alps, Italy Sample: non-split model Note: T and O anisoB's from ICSD","Acta Crystallographica, Section B","1979","35","1","34","42","10.1107/S0567740879002478","","","","","","","","","","","","","","","","","","","","","has coordinates","293656","2024-08-03","07:57:21",""
"9011765","11.181","","10.85","","10.252","","90.64","","90.05","","89.97","","1243.63","","","","","","","","","","","","Dara-i-Pioz glacier, Alaiskii mountain range, Tien-Shan,","14","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Kapitsaite-(Y)","- B3.7 Ba3.68 Ca0.66 Dy0.08 Er0.06 F Gd0.08 K0.12 Nd0.06 O28 Pb0.2 Si8.3 Sm0.06 Y -","- B3.7 Ba3.68 Ca0.66 Dy0.08 Er0.06 F Gd0.08 K0.12 Nd0.06 O28 Pb0.2 Si8.3 Sm0.06 Y -","- B7.4 Ba7.36 Ca1.32 Dy0.16 Er0.12 F2 Gd0.16 K0.24 Nd0.12 O56 Pb0.4 Si16.6 Sm0.12 Y2 -","2","","","Sokolova, E. V.; Ferraris, G.; Ivaldi, G.; Pautov, L. A.; Khvorov, P. V.","Crystal structure of kapitsaite-(Y), a new borosilicate isotypic with hyalotekite - Crystal chemistry of the related isomorphous series Garmskii district, Northern Tajikistan","Neues Jahrbuch fur Mineralogie, Monatshefte","2000","2000","","74","84","","","","","","","","","","","","","","","","","","","","","","has coordinates","284046","2023-05-28","13:40:51",""
"9014532","8.196","","9.187","","11.316","","92.82","","94.08","","90.23","","848.844","","","","","","","","","","","","Mt Misobo Mine, Democratic Republic of the Congo","4","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Anthoinite","- Al1.04 H3.2 O6 W0.96 -","- Al1.04 H3.2 O6 W0.96 -","- Al8.32 H25.6 O48 W7.68 -","8","","","Grey, I. E.; Madsen, I. C.; Mills, S. J.; Hatert, F.; Peterson, V. K.; Bastow, T. J.","A new type of cubic-stacked layer structure in anthoinite, AlWO3(OH)3","American Mineralogist","2010","95","","639","645","10.2138/am.2010.3377","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9014779","7.1","","7.125","","19.955","","92.406","","94.924","","90.42","","1004.8","","","","","","","","","","","","Belorechenskoye deposit, Northern Caucasus, Russia","7","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","","","Rauchite","- As1.78 H20 Mg0.31 Ni0.69 O22 P0.22 U2 -","- As1.78 H20 Mg0.31 Ni0.69 O22 P0.22 U2 -","- As3.56 H40 Mg0.62 Ni1.38 O44 P0.44 U4 -","2","","","Pekov, I. V.; Levitskiy, V. V.; Krivovichev, S. V.; Zolotarev, A. A.; Bryzgalov, I. A.; Zadov, A. E.; Chukanov, N. V.","New nickel-uranium-arsenic mineral species from the oxidation zone of the Belorechenskoye deposit, Northern Caucasus, Russia: I. Rauchite, Ni(UO2)2(AsO4)2*10H2O, a member of the autunite group","European Journal of Mineralogy","2012","24","","913","922","10.1127/0935-1221/2012/0024-2217","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:51",""
"9016764","8.175","","12.873","","14.17","","93.11","","115.89","","91.28","","1337.8","","","","","","","","100","","","","Val Pasmeda, Austria","4","I -1","-I 1","2","","","Anorthite","- Al2 Ca O8 Si2 -","- Al2 Ca O8 Si2 -","- Al16 Ca8 O64 Si16 -","8","","","Angel, R. J.","High-pressure structure of anorthite Sample: P = 1 bar","American Mineralogist","1988","73","","1114","1119","","","","","","","","","","","","","","","","","","","","","","has coordinates","293639","2024-08-02","16:39:58",""
"9016765","8.082","","12.767","","14.032","","92.79","","115.77","","91.68","","1300.27","","","","","","","","2500000","","","","Val Pasmeda, Austria","4","I -1","-I 1","2","","","Anorthite","- Al2 Ca O8 Si2 -","- Al2 Ca O8 Si2 -","- Al16 Ca8 O64 Si16 -","8","","","Angel, R. J.","High-pressure structure of anorthite Sample: P = 25 kbar","American Mineralogist","1988","73","","1114","1119","","","","","","","","","","","","","","","","","","","","","","has coordinates","293639","2024-08-02","16:39:59",""
"9017365","8.188","","12.822","","14.196","","93.37","","116.04","","90.87","","1335.38","","","","","","","","","","","","Traversella stock, Sesia Lanzo zone, Western Alps, Italy","5","I -1","-I 1","2","","","Bytownite","- Al3.71 Ca1.72 Na0.28 O16 Si4.29 -","- Al3.71 Ca1.72 Na0.28 O16 Si4.29 -","- Al14.84 Ca6.88 Na1.12 O64 Si17.16 -","4","","","Chiari, G.; Benna, P.; Bruno, E.","The structure of bytownite (An85). A new refinement","Zeitschrift fur Kristallographie","1984","169","","35","49","","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:12",""