# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-07-20T01:20:37+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 'Acta Crystallographica, Section B') AND volume = 45 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
"1001389","7.23","0.005","12.608","0.009","9.199","0.007","90","","90","","90","","838.5","","","","","","","","","","","","","3","P 21 c n","P -2n 2a","33","","Rubidium tetrachlorozincate","","- Cl4 Rb2 Zn -","- Cl4 Rb2 Zn -","- Cl16 Rb8 Zn4 -","4","1","","Hedoux, A; Grebille, D; Jaud, J; Godefroy, G","Structural study of the incommensurate and lock-in phases of Rb~2~ Zn Cl~4~","Acta Crystallographica B (39,1983-)","1989","45","","370","378","","","","","","","0.041","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1001390","7.253","0.005","12.646","0.009","9.221","0.007","90","","90","","90","","845.8","","","","","","","","","","","","","3","P m c n","-P 2n 2a","62","","Rubidium tetrachlorozincate","","- Cl4 Rb2 Zn -","- Cl4 Rb2 Zn -","- Cl16 Rb8 Zn4 -","4","0.5","","Hedoux, A; Grebille, D; Jaud, J; Godefroy, G","Structural study of the incommensurate and lock-in phases of Rb~2~ Zn Cl~4~","Acta Crystallographica B (39,1983-)","1989","45","","370","378","","","","","","","0.045","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"2107057","7.4908","","7.5492","","10.6984","","90","","90.307","","90","","604.981","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","K2 (Te Br6)","","- Br6 K2 Te -","- Br6 K2 Te -","- Br12 K4 Te2 -","2","0.5","","Abrahams, S.C.; Ihringer, J.; Marsh, P.","Structural and thermal dependence of normal-mode condensations in K2 Te Br6","Acta Crystallographica B (39,1983-)","1989","45","","26","34","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107058","10.7456","","10.7456","","10.7456","","90","","90","","90","","1240.77","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","K2 (Te Br6)","","- Br6 K2 Te -","- Br6 K2 Te -","- Br24 K8 Te4 -","4","0.0208333","","Abrahams, S.C.; Ihringer, J.; Marsh, P.","Structural and thermal dependence of normal-mode condensations in K2 Te Br6","Acta Crystallographica B (39,1983-)","1989","45","","26","34","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107059","3.2417","","3.2417","","5.1876","","90","","90","","120","","47.211","","","","","","","","","","","","","2","P 63 m c","P 6c -2c","186","","Zn O","","- O Zn -","- O Zn -","- O2 Zn2 -","2","0.166667","","Albertsson, J.; Abrahams, S.C.; Kvick, A.","Atomic displacement, anharmonic thermal vibration, expansivity and pyroelectric coefficient thermal dependences in Zn O.","Acta Crystallographica B (39,1983-)","1989","45","","34","40","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107205","10.8523","","6.27431","","5.15807","","90","","90","","90","","351.217","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Li3 Zn.5 (Ge O4)","","- Ge Li3 O4 Zn0.5 -","- Ge Li3.012 O4 Zn0.499 -","- Ge4 Li12.048 O16 Zn1.996 -","4","0.5","","Abrahams, I.; Bruce, P.G.; David, W.I.F.; West, A.R.","A re-examination of the lisicon structure using highresolution powder neutron diffraction: Evidence for defect clustering","Acta Crystallographica B (39,1983-)","1989","45","","457","462","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107217","6.279","","6.279","","7.069","","90","","90","","120","","241.362","","","","","","","","","","","","","3","P -3","-P 3","147","","K2 (Te O3)","","- K2 O3 Te -","- K2 O3 Te -","- K4 O6 Te2 -","2","0.333333","","Andersen, L.; Langer, V.; Stroemberg, A.; Stroemberg, D.","The structure of K2 Te O3 - an experimental and theoretical study","Acta Crystallographica B (39,1983-)","1989","45","","344","348","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107224","9.123","","9.123","","14.499","","90","","90","","90","","1206.74","","","","","","","","","","","","","3","I 4/m c m","-I 4 2c","140","","Cs3 (Co Cl4) Cl","","- Cl5 Co Cs3 -","- Cl5 Co Cs3 -","- Cl20 Co4 Cs12 -","4","0.125","","Figgis, B.N.; Kucharski, E.S.; Reynolds, P.A.","Electron density distribution in Cs3 Co Cl5","Acta Crystallographica B (39,1983-)","1989","45","","232","240","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107226","9.491","","9.491","","6.953","","90","","90","","120","","542.409","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","Ca3.93 Pb1.07 (P O4)3 (O H)","","- Ca3.93 H O13 P3 Pb1.07 -","- Ca3.9134 O13 P3 Pb1.0866 -","- Ca7.8268 O26 P6 Pb2.1732 -","2","0.166667","","Bigi, A.; Ripamonti, A.; Thomas, S.A.; Brueckner, S.; Roveri, N.; Gazzano, M.","Structure refinements of lead-substituted calcium hydroxyapatite by x-ray powder fitting","Acta Crystallographica B (39,1983-)","1989","45","","247","251","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107227","10.1816","","2.9733","","10.0268","","90","","90.489","","90","","303.53","","","","","","","","","","","","","4","I 1 2/m 1","-I 2y","12","","Ba1.14 (Mg1.14 Ti6.86) O16","","- Ba1.14 Mg1.14 O16 Ti6.86 -","- Ba1.14 Mg1.14 O16 Ti6.86 -","- Ba1.14 Mg1.14 O16 Ti6.86 -","1","0.125","","Cheary, R.W.; Squadrito, R.","A structural analysis of barium magnesium hollandites","Acta Crystallographica B (39,1983-)","1989","45","","205","212","","","","","","","","","","","","","","","","","","","","","","has coordinates","209177","2020-10-21","18:00:00",""
"2107228","9.609","","9.609","","7.077","","90","","90","","120","","565.895","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","Ca2.79 Pb2.21 (P O4)3 (O H)","","- Ca2.79 H O13 P3 Pb2.21 -","- Ca2.7392 O13 P3 Pb2.2608 -","- Ca5.4784 O26 P6 Pb4.5216 -","2","0.166667","","Bigi, A.; Ripamonti, A.; Brueckner, S.; Gazzano, M.; Thomas, S.A.; Roveri, N.","Structure refinement of lead-substituted calcium hydroxyapatite by x-ray powder fitting","Acta Crystallographica B (39,1983-)","1989","45","","247","251","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107229","10.2609","","2.98052","","9.9212","","90","","91.072","","90","","303.365","","","","","","","","","","","","","4","I 1 2/m 1","-I 2y","12","","Ba1.33 (Mg1.33 Ti6.67) O16","","- Ba1.33 Mg1.33 O16 Ti6.67 -","- Ba1.33 Mg1.3304 O16 Ti6.6704 -","- Ba1.33 Mg1.3304 O16 Ti6.6704 -","1","0.125","","Cheary, R.W.; Squadrito, R.","A structural analysis of barium magnesium hollandites","Acta Crystallographica B (39,1983-)","1989","45","","205","212","","","","","","","","","","","","","","","","","","","","","","has coordinates","209177","2020-10-21","18:00:00",""
"2107230","9.769","","9.769","","7.32","","90","","90","","120","","604.981","","","","","","","","","","","","","5","P 63/m","-P 6c","176","","Ca.81 Pb4.19 (P O4)3 (O H)","","- Ca0.81 H O13 P3 Pb4.19 -","- Ca0.806 O13 P3 Pb4.194 -","- Ca1.612 O26 P6 Pb8.388 -","2","0.166667","","Bigi, A.; Brueckner, S.; Ripamonti, A.; Gazzano, M.; Roveri, N.; Thomas, S.A.","Structure refinement of lead-substituted calcium hydroxyapatite by x-ray powder fitting","Acta Crystallographica B (39,1983-)","1989","45","","247","251","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107259","4.436","","4.436","","7.158","","90","","90","","120","","121.985","","","","","","","","","","","","","3","P 63 m c","P 6c -2c","186","","(N D4) F","","- D4 F N -","- D4 F N -","- D8 F2 N2 -","2","0.166667","","Lawson, A.C.jr.; Roof, R.B.jr.; Jorgensen, J.D.; Schirber, J.E.; Morosin, B.","Structure of N D4 F - II","Acta Crystallographica B (39,1983-)","1989","45","","212","218","","","","","","","","","","","","","","","","","","","","","","has coordinates","301802","2025-08-19","10:19:26",""
"2107260","8.508","","8.508","","16.337","","90","","90","","120","","1024.14","","","","","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","(N D4) F","","- D4 F N -","- D4 F N -","- D96 F24 N24 -","24","1.33333","","Lawson, A.C.jr.; Roof, R.B.jr.; Morosin, B.; Jorgensen, J.D.; Schirber, J.E.","Structure of N D4 F - II","Acta Crystallographica B (39,1983-)","1989","45","","212","218","","","","","","","","","","","","","","","","","","","","","","has coordinates","301802","2025-08-19","10:19:26",""
"2107261","11.137","","7.693","","9.387","","90.07","","111.1","","99.93","","737.331","","","","","","","","","","","","","5","P -1","-P 1","2","","Cd2 Ca Cl6 (H2 O)6","","- Ca Cd2 Cl6 H12 O6 -","- Ca Cd2 Cl6 O6 -","- Ca2 Cd4 Cl12 O12 -","2","1","","Leligny, H.; Monier, J.C.","Structure de l'hexachlorure de dicadmium et de calcium hexahydrate, 2(Ca (H2 O)6 Cl)(Cd4 Cl10)inf. Mise en evidence d'une macle repetee (010)","Acta Crystallographica B (39,1983-)","1989","45","","113","117","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107262","11.086","","7.6783","","9.3783","","89.96","","111.32","","100","","730.668","","","","","","","","","","","","","5","P -1","-P 1","2","","Cd5 Ca Cl12 (H2 O)11.5","","- Ca Cd5 Cl12 H23 O11.5 -","- Ca0.98 Cd5 Cl12 O11.5 -","- Ca0.98 Cd5 Cl12 O11.5 -","1","0.5","","Leligny, H.; Monier, J.C.","Structure du dodecachlorure de pentacadmium et de calcium 11.5-hydrate, (Ca (H2 O)8)(Cd5 Cl12 (H2 O)2i nf (H2 O)1.5. Desordres planaires(100) - modulation (100)","Acta Crystallographica B (39,1983-)","1989","45","","117","124","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107310","20.121","","19.82","","13.438","","90","","90","","90","","5359.05","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(Si24 O48) ((C H3)2 (C6 H4))2","","- C16 H20 O48 Si24 -","- C16 O48 Si24 -","- C64 O192 Si96 -","4","1","","van Koningsveld, H.; Jansen, J.C.; van Bekkum, H.; Tuinstra, F.","The location of p-xylene in a single crystal of zeolite H-ZSM 5 with a new , sorbate-induced, orthorhombic framework symmetry","Acta Crystallographica B (39,1983-)","1989","45","","423","431","","","","","","","","","","","","","","","","","","","","","","has coordinates","172029","2020-10-21","18:00:00",""
"2107314","25.06","","25.06","","25.06","","90","","90","","90","","15737.8","","","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","Ca47.04 (Al96 Si96 O384) (H2 O)108.64","","- Al96 Ca47.04 H217.28 O492.64 Si96 -","- Al96 Ca47.04 O492.64 Si96 -","- Al96 Ca47.04 O492.64 Si96 -","1","0.0104167","","Smolin, Yu.I.; Shepelev, Yu.F.; Anderson, A.A.","Atomic scale mechanism of CaX zeolite dehydration","Acta Crystallographica B (39,1983-)","1989","45","","124","128","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107315","25.06","","25.06","","25.06","","90","","90","","90","","15737.8","","","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","Ca40.32 (Al92 Si100 O384) (H2 O)32","","- Al92 Ca40.32 H64 O416 Si100 -","- Al91.9968 Ca40.32 O416 Si96 -","- Al91.9968 Ca40.32 O416 Si96 -","1","0.0104167","","Smolin, Yu.I.; Shepelev, Yu.F.; Anderson, A.A.","Atomic scale mechanism of CaX zeolite dehydration","Acta Crystallographica B (39,1983-)","1989","45","","124","128","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107316","25.06","","25.06","","25.06","","90","","90","","90","","15737.8","","","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","Ca46.1 (Al96 Si96 O384) (H2 O)10.9","","- Al96 Ca46.1 H21.8 O394.9 Si96 -","- Al96 Ca46.08 O394.88 Si96 -","- Al96 Ca46.08 O394.88 Si96 -","1","0.0104167","","Smolin, Yu.I.; Shepelev, Yu.F.; Anderson, A.A.","Atomic scale mechanism of CaX zeolite dehydration","Acta Crystallographica B (39,1983-)","1989","45","","124","128","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107317","25.06","","25.06","","25.06","","90","","90","","90","","15737.8","","","","","","","","","","","","","4","F d -3 :2","-F 2uv 2vw 3","203","","Ca49.1 (Al96 Si96 O384)","","- Al96 Ca49.1 O384 Si96 -","- Al96 Ca49.12 O384 Si96 -","- Al96 Ca49.12 O384 Si96 -","1","0.0104167","","Smolin, Yu.I.; Shepelev, Yu.F.; Anderson, A.A.","Atomic scale mechanism of CaX zeolite dehydration","Acta Crystallographica B (39,1983-)","1989","45","","124","128","","","","","","","","","","","","","","","","","","","","","","has coordinates","172191","2020-10-21","18:00:00",""
"2107318","25.08","","25.08","","25.08","","90","","90","","90","","15775.5","","","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","Ca39.36 (Al92 Si100 O384) (H2 O)60.64","","- Al92 Ca39.36 H121.28 O444.64 Si100 -","- Al91.9968 Ca39.36 O444.64 Si96 -","- Al91.9968 Ca39.36 O444.64 Si96 -","1","0.0104167","","Smolin, Yu.I.; Shepelev, Yu.F.; Anderson, A.A.","Atomic scale mechanism of CaX zeolite dehydration","Acta Crystallographica B (39,1983-)","1989","45","","124","128","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107320","7.07","","7.07","","17.886","","90","","90","","120","","774.253","","","","","","","","","","","","","4","P 61","P 61","169","","Ba (N O2)2 (H2 O)","","- Ba H2 N2 O5 -","- Ba H2 N2 O5 -","- Ba6 H12 N12 O30 -","6","1","","Thomas, P.A.; Gomez, E.","Absolute chirality and crystal structure of barium nitrite monohydrate, Ba (N O2)2 (H2 O)","Acta Crystallographica B (39,1983-)","1989","45","","348","355","","","","","","","","","","","","","","","","","","","","","","has coordinates","301802","2025-08-19","10:19:26",""
"9007677","9.8105","","9.8105","","9.8105","","35.312","","35.312","","35.312","","281.837","","","","","","","","","","","","","3","R -3 m :R","-P 3* 2","166","","","Aerugite","- As3 Ni8.499 O16 -","- As3 Ni8.499 O16 -","- As3 Ni8.499 O16 -","1","0.0833333","","Fleet, M. E.; Barbier, J.","Structure of aerugite (Ni8.5As3O16) and interrelated arsenate and germanate structural series","Acta Crystallographica, Section B","1989","45","3","201","205","10.1107/S0108768189002727","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007678","10.125","","10.125","","10.125","","33.79","","33.79","","33.79","","286.075","","","","","","","","","","","","","4","R -3 m :R","-P 3* 2","166","","","","- Ge3 Mg5.467 Ni4.533 O16 -","- Ge3 Mg5.467 Ni4.533 O16 -","- Ge3 Mg5.467 Ni4.533 O16 -","1","0.0833333","","Fleet, M. E.; Barbier, J.","Structure of aerugite (Ni8.5As3O16) and interrelated arsenate and germanate structural series","Acta Crystallographica, Section B","1989","45","3","201","205","10.1107/S0108768189002727","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9011260","5.9748","","5.9748","","8.414","","90","","90","","90","","300.365","","","","773","","","","","","","","Synthetic","3","P 41 2 2","P 4w 2c","91","","","Qandilite","- Mg2 O4 Ti -","- Mg2 O4 Ti -","- Mg8 O16 Ti4 -","4","0.5","","Wechsler, B. A.; Von Dreele, R. B.","Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron powder diffraction Locality: synthetic Sample: T = 773 K","Acta Crystallographica, Section B","1989","45","6","542","549","10.1107/S010876818900786X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011261","5.05478","","5.05478","","13.8992","","90","","90","","120","","307.557","","","","","","","","","","","","Synthetic","3","R -3 :H","-R 3","148","","","Geikielite","- Mg O3 Ti -","- Mg O3 Ti -","- Mg6 O18 Ti6 -","6","0.333333","","Wechsler, B. A.; Von Dreele, R. B.","Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron powder diffraction Locality: synthetic","Acta Crystallographica, Section B","1989","45","6","542","549","10.1107/S010876818900786X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011262","9.7289","","10.0057","","3.7416","","90","","90","","90","","364.224","","","","973","","","","","","","","Synthetic","3","B b m m","-B 2 2b","63","","","Armalcolite","- Mg0.999 O5 Ti2.001 -","- Mg0.999 O5 Ti2.001 -","- Mg3.996 O20 Ti8.004 -","4","0.25","","Wechsler, B. A.; Von Dreele, R. B.","Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron powder diffraction Locality: synthetic Sample: T = 973 K","Acta Crystallographica, Section B","1989","45","6","542","549","10.1107/S010876818900786X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011263","9.7492","","9.9896","","3.746","","90","","90","","90","","364.825","","","","","","","","","","","","Synthetic","3","B b m m","-B 2 2b","63","","","Armalcolite","- Mg O5 Ti2 -","- Mg O5 Ti2 -","- Mg4 O20 Ti8 -","4","0.25","","Wechsler, B. A.; Von Dreele, R. B.","Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron powder diffraction Locality: synthetic Sample: T = 1773","Acta Crystallographica, Section B","1989","45","6","542","549","10.1107/S010876818900786X","","","","","","","","","","","","","","","","","","","","","has coordinates","303136","2025-11-01","12:31:44",""
"9013398","8.4376","","8.4376","","8.4376","","90","","90","","90","","600.699","","","","973","","","","","","","","Synthetic","3","F d -3 m :2","-F 4vw 2vw 3","227","","","Qandilite","- Mg2 O4 Ti -","- Mg2 O4 Ti -","- Mg16 O32 Ti8 -","8","0.0416667","","Wechsler, B. A.; Von Dreele, R. B.","Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron powder diffraction Locality: synthetic Sample: T = 973 K","Acta Crystallographica, Section B","1989","45","6","542","549","10.1107/S010876818900786X","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:49",""