# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-07-01T20:01:32+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Zeitschrift fuer Kristallographie (149,1979-)') AND volume = 216 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
"6000199","11.18","0.01","16.17","0.01","4.11","0.003","90","","90","","90","","743.01","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2,4-di-bromo-aniline","","- C6 H5 Br2 N -","- C6 H5 Br2 N -","- C24 H20 Br8 N4 -","4","1","","Goubitz, K.; Sonneveld, E. J.; Schenk, H.","Crystal structure determination of a series of small organic compounds from powder data","Zeitschrift für Kristallographie","2001","216","3","176","181","10.1524/zkri.216.3.176.20326","","","","","","","","","","","","","","","","","","","","","has coordinates","288314","2023-12-14","16:11:03",""
"6000200","6.288","0.004","7.361","0.004","16.93","0.01","90","","90","","90","","783.62","","","","","","","","","","","","","4","P c a 21","P 2c -2ac","29","","4-iodo-anisole","","- C7 H7 I O -","- C7 H7 I O -","- C28 H28 I4 O4 -","4","1","","Goubitz, K.; Sonneveld, E. J.; Schenk, H.","Crystal structure determination of a series of small organic compounds from powder data","Zeitschrift für Kristallographie","2001","216","3","176","181","10.1524/zkri.216.3.176.20326","","","","","","","","","","","","","","","","","","","","","has coordinates","288314","2023-12-14","16:11:10",""
"6000201","13.23","0.01","4.652","0.003","12.82","0.01","90","","109.69","0.04","90","","742.89","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-iodo-benzenemethanol","","- C7 H7 I O -","- C7 H7 I O -","- C28 H28 I4 O4 -","4","1","","Goubitz, K.; Sonneveld, E. J.; Schenk, H.","Crystal structure determination of a series of small organic compounds from powder data","Zeitschrift für Kristallographie","2001","216","3","176","181","10.1524/zkri.216.3.176.20326","","","","","","","","","","","","","","","","","","","","warnings","has coordinates","288353","2023-12-15","21:52:21",""
"6000202","14.58","0.02","4.094","0.004","11.62","0.01","90","","94.12","0.06","90","","691.8","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-amino-benzothiazole","","- C7 H6 N2 S -","- C7 H6 N2 S -","- C28 H24 N8 S4 -","4","1","","Goubitz, K.; Sonneveld, E. J.; Schenk, H.","Crystal structure determination of a series of small organic compounds from powder data","Zeitschrift für Kristallographie","2001","216","3","176","181","10.1524/zkri.216.3.176.20326","","","","","","","","","","","","","","","","","","","","","has coordinates","288314","2023-12-14","16:11:39",""
"6000203","12.2125","","10.7524","","18.6199","","90","","90","","90","","2445.05","","","","","","","","","","","","","4","P n m a","","","","","","- C26 H28 N4 O4 -","","","","","","Lasocha, W.; Milart, P.; Rafalska-Lasocha, A.; Schenk, H.","Crystal structure of the complex of 1,8-bis(dimethylamino)naphthalene with p-nitrosophenol by powder diffraction methods","Zeitschrift für Kristallographie","2001","216","2","117","121","10.1524/zkri.216.2.117.20337","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"6000556","7.6063","","8.622","","8.749","","90","","97.24","","90","","569.2","","","","","","","","","","","","","2","P 1 21/c 1","","","","","","- C7 H10 -","","","","","","Brunelli, M.; Fitch, A. N.; Jouanneaux, A.; Mora, A. J.","Crystal and molecular structures of norbornene","Zeitschrift für Kristallographie","2001","216","1","51","55","10.1524/zkri.216.1.51.18996","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"8103415","11.0947","","11.0947","","11.0947","","90","","90","","90","","1365.67","","","","","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","Ag9 (Al1 Se6)","","- Ag9 Al Se6 -","- Ag8.964 Al Se6 -","- Ag35.856 Al4 Se24 -","4","0.0416667","","Deiseroth, H. J.; Zaiß, T.; Gaudin, E.","The argyrodite gamma-Ag~9~AlSe~6~: A non-metallic filled Laves phase","Zeitschrift für Kristallographie","2001","216","1","39","44","10.1524/zkri.216.1.39.19001","","","","","","","","","","","","","","","","","","","","","has coordinates","176466","2020-10-21","18:00:00",""
"8103500","13.8","0.01","5.839","0.005","7.687","0.007","90","","106.04","0.05","90","","595.291","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-amino, 5-bromo-pyridine","","- C5 H5 Br N2 -","- C5 H5 Br N2 -","- C20 H20 Br4 N8 -","4","1","","Goubitz, K.; Sonneveld, E. J.; Schenk, H.","Crystal structure determination of a series of small organic compounds from powder data","Zeitschrift für Kristallographie","2001","216","3","176","181","10.1524/zkri.216.3.176.20326","","","","","","","","","","","","","","","","","","","","","has coordinates","288314","2023-12-14","16:11:50",""
"8103740","6.5124","","8.5914","","4.8936","","90","","102.683","","90","","267.119","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","Fe In Ge2 O7","","- Fe Ge2 In O7 -","- Fe0.928 Ge2 In1.072 O7 -","- Fe1.856 Ge4 In2.144 O14 -","2","0.25","","Bucio, L.; Garcia-Robledo, J.; Ruvalcaba-Sil, J.L.; Orozco, E.","The crystal structure of Fe In Ge2 O7","Zeitschrift fuer Kristallographie (149,1979-)","2001","216","","438","441","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"8103742","11.48","","11.48","","20.958","","90","","90","","120","","2392.02","","","","","","","","","","","","","3","P -3","-P 3","147","","Sr1.143 Ti S3","","- S3 Sr1.143 Ti -","- S3 Sr1.14286 Ti -","- S63 Sr24 Ti21 -","21","3.5","","Gourdon, O.; Cario, L.; Petricek, V.; Evain, M.; Perez-Mato, J.M.","Synthesis, structure determination and twinning of two new composite compounds in the hexagonal perovskite-like sulfide family: Eu8/7 Ti S3 and Sr8/7 Ti S3","Zeitschrift fuer Kristallographie (149,1979-)","2001","216","","541","555","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"8103743","11.3892","","11.3892","","20.923","","90","","90","","120","","2350.4","","","","","","","","","","","","","3","P -3","-P 3","147","","Eu1.143 Ti S3","","- Eu1.143 S3 Ti -","- Eu1.14286 S3 Ti -","- Eu24 S63 Ti21 -","21","3.5","","Gourdon, O.; Cario, L.; Evain, M.; Petricek, V.; Perez-Mato, J.M.","Synthesis, structure determination and twinning of two new composite compounds in the hexagonal perovskite-like sulfide family: Eu8/7 Ti S3 and Sr8/7 Ti S3","Zeitschrift fuer Kristallographie (149,1979-)","2001","216","","541","555","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"8103744","5.1381","","5.1381","","13.8481","","90","","90","","120","","316.611","","","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","Li (Nb O3)","","- Li Nb O3 -","- Li Nb O3 -","- Li6 Nb6 O18 -","6","0.333333","","Etschmann, B.E.; Oishi, S.; Streltsov, V.; Ishizawa, N.","A synchrotron X-ray diffraction analysis of near-stoichiometric Li Nb O3","Zeitschrift fuer Kristallographie (149,1979-)","2001","216","","455","461","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"8103751","5.148","","5.148","","11.173","","90","","90","","90","","296.106","","","","","","","","","","","","","4","I 41/a :2","-I 4ad","88","","(Li1.02 Y0.98) (Mo O4)2","","- Li1.02 Mo2 O8 Y0.98 -","- Li0.974 Mo2 O8 Y1.026 -","- Li1.948 Mo4 O16 Y2.052 -","2","0.125","","Kolitsch, U.","The crystal structures of phenacite-type Li2 (Mo O4), and scheelite-type Li Y (Mo O4)2 and Li Nd (Mo O4)2","Zeitschrift fuer Kristallographie (149,1979-)","2001","216","","449","454","","","","","","","","","","","","","","","","","","","","","","has coordinates","157046","2020-10-21","18:00:00",""
"8103752","5.243","","5.243","","11.44","","90","","90","","90","","314.475","","","","","","","","","","","","","4","I 41/a :2","-I 4ad","88","","(Li Nd) (Mo O4)2","","- Li Mo2 Nd O8 -","- Li0.994 Mo2 Nd1.006 O8 -","- Li1.988 Mo4 Nd2.012 O16 -","2","0.125","","Kolitsch, U.","The crystal structures of phenacite-type Li2 (Mo O4), and scheelite-type Li Y (Mo O4)2 and Li Nd (Mo O4)2","Zeitschrift fuer Kristallographie (149,1979-)","2001","216","","449","454","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"8103764","14.539","","5.605","","10.782","","90","","97.75","","90","","870.611","","","","","","","","","","","","","3","P 1 21 1","P 2yb","4","","Bi4 O5 Br2","","- Bi4 Br2 O5 -","- Bi4 Br2 O5 -","- Bi16 Br8 O20 -","4","2","","Keller, E.; Ketterer, J.; Kraemer, V.","Crystal structure and twinning of Bi4 O5 Br2","Zeitschrift fuer Kristallographie (149,1979-)","2001","216","","595","599","","","","","","","","","","","","","","","","","","","","","","has coordinates","157164","2020-10-21","18:00:00",""
"8103767","5.196","","8.475","","8.868","","90","","105.05","","90","","377.117","","","","","","","","","","","","","6","P 1 21 1","P 2yb","4","","K Li ((N H2) S O3)2","","- H4 K Li N2 O6 S2 -","- H4 K Li N2 O6 S2 -","- H8 K2 Li2 N4 O12 S4 -","2","1","","Meinhart, A.; Bohaty, L.; Haussuehl, E.; Tillmanns, E.","Crystal structures of sulfamates Me Li (N H2 S O3)2 (Me: K, Rb and Cs) and physical properties of K Li (N H2 S O3)2 (refractive indices, thermal expansion, elastic properties)","Zeitschrift fuer Kristallographie (149,1979-)","2001","216","","513","521","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"8103768","7.844","","9.804","","10.825","","108.77","","93.29","","98.64","","774.267","","","","","","","","","","","","","6","P -1","-P 1","2","","Rb Li ((N H2) S O3)2","","- H4 Li N2 O6 Rb S2 -","- H4 Li N2 O6 Rb S2 -","- H16 Li4 N8 O24 Rb4 S8 -","4","2","","Meinhart, A.; Haussuehl, E.; Bohaty, L.; Tillmanns, E.","Crystal structures of sulfamates Me Li (N H2 S O3)2 (Me: K, Rb and Cs) and physical properties of K Li (N H2 S O3)2 (refractive indices, thermal expansion, elastic properties)","Zeitschrift fuer Kristallographie (149,1979-)","2001","216","","513","521","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"8103769","5.535","","7.877","","9.857","","74.07","","76.53","","87.07","","401.848","","","","","","","","","","","","","6","P -1","-P 1","2","","Cs Li ((N H2) S O3)2","","- Cs H4 Li N2 O6 S2 -","- Cs H4 Li N2 O6 S2 -","- Cs2 H8 Li2 N4 O12 S4 -","2","1","","Meinhart, A.; Haussuehl, E.; Bohaty, L.; Tillmanns, E.","Crystal structures of sulfamates Me Li (N H2 S O3)2 (Me: K, Rb and Cs) and physical properties of K Li (N H2 S O3)2 (refractive indices, thermal expansion, elastic properties)","Zeitschrift fuer Kristallographie (149,1979-)","2001","216","","513","521","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"8103780","5.3746","","6.626","","12.3945","","90","","98.663","","90","","436.358","","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","Zr (H2 P O4) (P O4) (H2 O)2","","- H6 O10 P2 Zr -","- H6 O10 P2 Zr -","- H12 O20 P4 Zr2 -","2","1","","Salvado, M.A.; Pertierra, P.; Barcina, L.M.; Llavona, R.; Garcia-Granda, S.; Rodriguez, J.","Hydrogen bond network of the layered phosphates gamma-(Zr (H2 P O4) (P O4) * 2(H2 O)) and gamma-(Hf (H2 P O4) (P O4) * 2(H2 O)) determined by neutron powder diffraction","Zeitschrift fuer Kristallographie (149,1979-)","2001","216","","326","330","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"8103781","5.349","","6.5924","","12.398","","90","","98.54","","90","","432.34","","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","Hf (H2 P O4) (P O4) (H2 O)2","","- H6 Hf O10 P2 -","- H6 Hf O10 P2 -","- H12 Hf2 O20 P4 -","2","1","","Salvado, M.A.; Llavona, R.; Pertierra, P.; Barcina, L.M.; Garcia-Granda, S.; Rodriguez, J.","Hydrogen bond network of the layered phosphates gamma-(Zr (H2 P O4) (P O4) * 2(H2 O)) and gamma-(Hf (H2 P O4) (P O4) * 2(H2 O)) determined by neutron powder diffraction","Zeitschrift fuer Kristallographie (149,1979-)","2001","216","","326","330","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"8103786","9.456","","13.3304","","13.3011","","90","","90","","90","","1676.63","","","","","","","","","","","","","4","P n a 21","P 2c -2n","33","","Sr8 (Al12 O24) (Cr O4)2","","- Al12 Cr2 O32 Sr8 -","- Al12 Cr2 O32 Sr8 -","- Al24 Cr4 O64 Sr16 -","2","0.5","","Toebbens, D.M.; Depmeier, W.","Superstructure of strontium chromate aluminate sodalite at low temperatures","Zeitschrift fuer Kristallographie (149,1979-)","2001","216","","586","590","","","","","","","","","","","","","","","","","","","","","","has coordinates","157941","2020-10-21","18:00:00",""
"8103787","13.3624","","13.3624","","9.4308","","90","","90","","90","","1683.91","","","","","","","","","","","","","4","P 42/n c m :2","-P 4ac 2ac","138","","Sr8 (Al12 O24) (Cr O4)2","","- Al12 Cr2 O32 Sr8 -","- Al12 Cr2 O32.08 Sr8 -","- Al24 Cr4 O64.16 Sr16 -","2","0.125","","Toebbens, D.M.; Depmeier, W.","The intermediate phase of strontium chromate aluminate sodalite","Zeitschrift fuer Kristallographie (149,1979-)","2001","216","","611","615","","","","","","","","","","","","","","","","","","","","","","has coordinates","157944","2020-10-21","18:00:00",""
"8103788","4.834","","8.3096","","8.9353","","90","","90","","90","","358.919","","","","","","","","","","","","","2","P n a 21","P 2c -2n","33","","","","- Al2 O3 -","- Al2 O3 -","- Al16 O24 -","8","2","","Smrcok, L.; Halvarsson, M.; Langer, V.; Ruppi, S.","A new Rietveld refinement of kappa-(Al2 O3)","Zeitschrift fuer Kristallographie (149,1979-)","2001","216","","409","412","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"8103859","8.346","","14.472","","21.1","","90","","91","","90","","2548.14","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Cs3 (Bi2 I9)","","- Bi2 Cs3 I9 -","- Bi2 Cs3 I9 -","- Bi8 Cs12 I36 -","4","0.5","","Arakcheeva, A.V.; Chapuis, G.; Meyer, M.","The LT phase of Cs3 Bi2 I9","Zeitschrift fuer Kristallographie (149,1979-)","2001","216","","199","205","","","","","","","","","","","","","","","","","","","","","","has coordinates","161524","2020-10-21","18:00:00",""
"8104133","16.265","","5.3439","","23.02","","90","","90","","90","","2000.86","","","","","","","","","","","","","3","I b c a","-I 2b 2c","73","","Bi5 O7 I","","- Bi5 I O7 -","- Bi5 I O7 -","- Bi40 I8 O56 -","8","0.5","","Eggenweiler, U.; Ketterer, J.; Keller, E.; Kraemer, V.","The crystal structure of alpha-Bi5 O7 I","Zeitschrift fuer Kristallographie (149,1979-)","2001","216","","230","233","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"9008437","17.032","","7.363","","14.023","","90","","90.36","","90","","1758.54","","","","","","","","","","","","model structure, not experimentally determined","3","A 1 2/a 1","-A 2ya","15","","","Xonotlite","- Ca6 O19 Si6 -","- Ca6 O19 Si6 -","- Ca24 O76 Si24 -","4","0.5","","Hejny, C.; Armbruster, T.","Polytypism in xonotlite Ca6Si6O17(OH)2 Note: polytype derived from structure in Kudoh and Takeuchi (1979)","Zeitschrift fur Kristallographie","2001","216","","396","408","10.1524/zkri.216.7.396.20363","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","07:55:59",""
"9008438","8.712","","7.363","","7.012","","89.99","","90.36","","102.18","","439.661","","","","","","","","","","","","model structure, not experimentally determined","3","P -1","-P 1","2","","","Xonotlite","- Ca6 O19 Si6 -","- Ca6 O19 Si6 -","- Ca6 O19 Si6 -","1","0.5","","Hejny, C.; Armbruster, T.","Polytypism in xonotlite Ca6Si6O17(OH)2 Note: polytype derived from structure in Kudoh and Takeuchi (1979)","Zeitschrift fur Kristallographie","2001","216","","396","408","10.1524/zkri.216.7.396.20363","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","07:55:59",""
"9008439","17.032","","7.363","","7.012","","90","","90.36","","90","","879.334","","","","","","","","","","","","model structure, not experimentally determined","3","P 1 2/a 1","-P 2ya","13","","","Xonotlite","- Ca6 O19 Si6 -","- Ca6 O19 Si6 -","- Ca12 O38 Si12 -","2","0.5","","Hejny, C.; Armbruster, T.","Polytypism in xonotlite Ca6Si6O17(OH)2 Note: polytype derived from structure in Kudoh and Takeuchi (1979)","Zeitschrift fur Kristallographie","2001","216","","396","408","10.1524/zkri.216.7.396.20363","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","07:55:59",""
"9011523","10.028","","8.408","","13.339","","90.01","","109.1","","90","","1062.77","","","","","","","","","","","","amazonite pegmatite, Heftetjern, Tordal, Telemark, Norway","7","C 1","C 1","1","","","Kristiansenite","- Ca4 Fe0.41 H2 O28 Sc1.52 Si8 Sn2.07 -","- Ca4 Fe0.41 H2 O28 Sc1.52 Si8 Sn2.07 -","- Ca8 Fe0.82 H4 O56 Sc3.04 Si16 Sn4.14 -","2","","","Ferraris, G.; Gula, A.; Ivaldi, G.; Nespolo, M.; Raade, G.","Crystal structure of kristiansenite: a case of class IIB twinning by metric merohedry Locality: amazonite pegmatite, Heftetjern, Tordal, Telemark, Norway","Zeitschrift fur Kristallographie","2001","216","","442","448","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:49",""
"9014401","7.0897","","7.0897","","4.30238","","90","","90","","120","","187.282","","","","","","","","","","","","Synthetic","1","P 32 2 1","P 32 2""","154","","","Sulphur","- S -","- S -","- S9 -","9","1.5","","Crichton, W. A.; Vaughan, G. B. M.; Mezouar, M.","In situ structure solution of helical sulphur at 3 GPa and 400 deg C P = 3 GPa, T = 400 C","Zeitschrift fur Kristallographie","2001","216","","417","419","10.1524/zkri.216.8.417.20360","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""