# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-10T20:00:03+01:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'A 1 2 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
"1008163","7.46","0.001","6.191","0.001","9.348","0.001","90","","116.63","0.01","90","","385.9","","","","","","","","","","","","","3","A 1 2 1","A 2y","5","","Trilead vanadate - α","","- O8 Pb3 V2 -","- O8 Pb3 V2 -","- O16 Pb6 V4 -","2","0.5","","Garnier, P.; Calvarin, G.; Berar, J. F.; Weigel, D.","Etude des Phases Ferroelastiques de Pb~3~V~2~O~8~: Determination de la Maille Cristalline de la Phase α Ferroelectrique Basse Temperature","Materials Research Bulletin","1984","19","4","407","414","10.1016/0025-5408(84)90099-0","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","200138","2020-10-21","18:00:00",""
"1530514","12.983","","5.518","","9.591","","90","","89.94","","90","","687.101","","","","","","","","","","","","","3","A 1 2 1","A 2y","5","","Na0.9 Mo6 O17","","- Mo6 Na0.9 O17 -","- Mo6 Na0.899 O17 -","- Mo12 Na1.798 O34 -","2","0.5","","Onoda, M.; Masuda, Y.; Sato, M.","Structure determination of low-dimensional conductor sodium molybdenum purple bronze Na.9 Mo6 O17","Journal of Solid State Chemistry","1987","69","","67","75","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1530539","5.617","","6.666","","10.011","","90","","97.32","","90","","371.786","","","","","","","","","","","","","4","A 1 2 1","A 2y","5","","Yb H2 P3 O10","","- H2 O10 P3 Yb -","- O10 P3 Yb -","- O20 P6 Yb2 -","2","0.5","","Palkina, K.K.; Maksimova, S.I.; Kuznetsov, V.G.","Structure of crystals of acid ytterbium tripolyphosphate Yb H2 P3 O10","Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy","1979","15","","2168","2170","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1533744","8.107","","3.7048","","15.8379","","90","","103.548","","90","","462.452","","","","","","","","","","","","","4","A 1 2 1","A 2y","5","","Bi0.7 Yb1.3 (W O6)","","- Bi0.7 O6 W Yb1.3 -","- Bi0.7 O6 W Yb1.3 -","- Bi2.8 O24 W4 Yb5.2 -","4","1","","Berdonosov, P.S.; Charkin, D.O.; Dolgikh, V.A.; Smith, R.I.; Stefanovich, S.Yu.; Lightfoot, P.","Bi2-x Lnx W O6 : a novel layered structure type related to the Aurivillius phases","Journal of Solid State Chemistry","2004","177","","2632","2634","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1538332","5.202","","8.312","","14.394","","90","","90.02","","90","","622.382","","","","","","","","","","","","","5","A 1 2 1","A 2y","5","","La3 Sb Zn3 Ge2 O14","","- Ge2 La3 O14 Sb Zn3 -","- Ge2 La3 O14 Sb Zn3 -","- Ge4 La6 O28 Sb2 Zn6 -","2","0.5","","Maksimov, B.A.; Kasantsev, S.S.; Molchanov, V.N.; Verin, I.A.; Mill, B.V.","Crystal structure and microtwinning of monoclinic La3SbZn3Ge2O14 crystals of the langasite family","Kristallografiya","2004","49","","662","667","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1541844","11.974","","6.175","","9.052","","90","","91.34","","90","","669.117","","","","","","","","","","","","Wessels mine, Kalahari manganese fields, South Africa","5","A 1 2 1","A 2y","5","","Ca2 Mn2 (Si4 O11 (O H)2) (O H)2 (H2 O)2","Ruizite","- Ca2 H8 Mn2 O17 Si4 -","- Ca2 H6 Mn2 O17 Si4 -","- Ca4 H12 Mn4 O34 Si8 -","2","0.5","","Hawthorne, F.C.","The crystal structure of ruizite, a sorosilicate with an (Si4 O13) cluster","TMPM. Tschermaks Mineralogische und Petrographische Mitteilungen (1979-)","1984","33","","135","146","","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:03",""
"2012283","17.1524","0.0009","6.1439","0.0009","22.6183","0.0011","90","","107.791","0.012","90","","2269.6","0.4","293","2","293","2","","","","","","","","4","A 1 2 1","A 2y","5","","Methyl N-(carbobenzoxy)-α,β-didehydrovalyl-L-tryptophanate","","- C25 H27 N3 O5 -","- C25 H27 N3 O5 -","- C100 H108 N12 O20 -","4","1","VJ1138","Vijayaraghavan, Rangachari; Kumar, Pravindra; Dey, Sharmistha; Singh, Tej P.","Design of peptides with α,β-dehydro residues: a dipeptide with a branched β-carbon dehydro residue at the (<i>i</i>+1) position, methyl <i>N</i>-(benzyloxycarbonyl)-α,β-didehydrovalyl-<small>L</small>-tryptophanate","Acta Crystallographica Section C","2001","57","10","1220","1221","10.1107/S010827010100840X","","","1.5418","CuKα","","0.0484","0.046","","","","0.1455","","","","","","1.04","","","","has coordinates,has Fobs","301798","2025-08-19","06:41:49",""
"2103503","5.024","","7.98","","13.823","","90","","90","","90","","554.2","","293","2","293","2","","","11570000","","","","","4","A 1 2 1","A 2y","5","","","","- Ga11 La6 O28 Ta -","- Ga11 La6 O28 Ta -","- Ga11 La6 O28 Ta -","1","0.25","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.0486","0.0486","","","0.1357","0.1357","","","","","","1.23","","","","has coordinates","212008","2020-10-21","18:00:00",""
"2103507","5.021","","7.972","","13.808","","90","","90","","90","","552.7","","293","2","293","2","","","12800000","","","","","4","A 1 2 1","A 2y","5","","","","- Ga11 La6 O28 Ta -","- Ga11 La6 O28 Ta -","- Ga11 La6 O28 Ta -","1","0.25","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.0475","0.0475","","","0.1265","0.1266","","","","","","1.094","","2103509","","has coordinates","215354","2020-10-21","18:00:00",""
"2103512","5.013","","7.944","","13.759","","90","","90","","90","","547.9","","293","2","293","2","","","14400000","","","","","4","A 1 2 1","A 2y","5","","","","- Ga11 La6 O28 Ta -","- Ga11 La6 O28 Ta -","- Ga11 La6 O28 Ta -","1","0.25","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.046","0.046","","","0.1318","0.1318","","","","","","1.144","","","","has coordinates","212008","2020-10-21","18:00:00",""
"2103517","4.999","","7.872","","13.635","","90","","90","","90","","536.6","","293","2","293","2","","","16700000","","","","","4","A 1 2 1","A 2y","5","","","","- Ga11 La6 O28 Ta -","- Ga11 La6 O28 Ta -","- Ga11 La6 O28 Ta -","1","0.25","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.56","","","0.0733","0.0712","","","0.2072","0.2123","","","","","","1.502","","","","has coordinates","212008","2020-10-21","18:00:00",""
"2103520","4.994","","7.783","","13.481","","90","","90","","90","","524","","293","2","293","2","","","18500000","","","","","4","A 1 2 1","A 2y","5","","","","- Ga11 La6 Nb O28 -","- Ga11 La6 Nb O28 -","- Ga11 La6 Nb O28 -","1","0.25","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.5492","","","0.0784","0.0746","","","0.1917","0.1962","","","","","","1.565","","","","has coordinates","212008","2020-10-21","18:00:00",""
"2103524","4.985","","7.695","","13.328","","90","","90","","90","","511.3","","293","2","293","2","","","21850000","","","","","4","A 1 2 1","A 2y","5","","","","- Ga11 La6 Nb O28 -","- Ga11 La6 Nb O28 -","- Ga11 La6 Nb O28 -","1","0.25","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.5492","","","0.1264","0.1227","","","0.2992","0.3004","","","","","","2.14","","","","has coordinates","212008","2020-10-21","18:00:00",""
"2103527","4.97","","7.68","","13.302","","90","","90","","90","","507.7","","293","2","293","2","","","22850000","","","","","4","A 1 2 1","A 2y","5","","","","- Ga11 La6 Nb O28 -","- Ga11 La6 Nb O28 -","- Ga11 La6 Nb O28 -","1","0.25","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La~3~Nb~0.5~Ga~5.5~O~14~ and La~3~Ta~0.5~Ga~5.5~O~14~","Acta Crystallographica Section B","2002","58","6","939","947","10.1107/S0108768102010273","","","0.5492","","","0.1228","0.118","","","0.2962","0.3004","","","","","","2.428","","","","has coordinates","212008","2020-10-21","18:00:00",""
"2106771","4.999","","7.872","","13.635","","90","","90","","90","","536.566","","","","","","","","","","","","","4","A 1 2 1","A 2y","5","","La3 (Ta0.5 Ga0.5) Ga5 O14","","- Ga5.5 La3 O14 Ta0.5 -","- Ga5.5 La3 O14 Ta0.5 -","- Ga11 La6 O28 Ta -","2","0.5","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La3 Nb0.5 Ga5.5 O14 and La3 Ta0.5 Ga5.5O14","Acta Crystallographica B (39,1983-)","2002","58","","939","947","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106774","5.0236","","7.956","","13.78","","90","","90","","90","","550.756","","","","","","","","","","","","","4","A 1 2 1","A 2y","5","","La3 (Nb0.5 Ga0.5) Ga5 O14","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga11 La6 Nb O28 -","2","0.5","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La3 Nb0.5 Ga5.5 O14 and La3 Ta0.5 Ga5.5 O14","Acta Crystallographica B (39,1983-)","2002","58","","939","947","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106775","4.984","","7.664","","13.274","","90","","90","","90","","507.032","","","","","","","","","","","","","4","A 1 2 1","A 2y","5","","La3 (Nb0.5 Ga0.5) Ga5 O14","","- Ga5.5 La3 Nb0.5 O14 -","- Ga5.5 La3 Nb0.5 O14 -","- Ga11 La6 Nb O28 -","2","0.5","","Pavlovska, A.; Werner, S.; Maximov, B.; Mill, B.","Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La3 Nb0.5 Ga5.5 O14 and La3 Ta0.5 Ga5.5 O14","Acta Crystallographica B (39,1983-)","2002","58","","939","947","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2106901","19.43","","7.64","","12.24","","90","","99.33","","90","","1792.93","","","","","","","","","","","","","3","A 1 2 1","A 2y","5","","Pb2 (Si O3) O","","- O4 Pb2 Si -","- O4 Pb2 Si -","- O64 Pb32 Si16 -","16","4","","Dent Glasser, L.S.; Howie, R.A.; Smart, R.M.","The Structure of Lead 'Orthosilicate', (Pb O)2 Si O2","Acta Crystallographica B (24,1968-38,1982)","1981","37","","303","306","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107238","14.114","","7.864","","14.843","","90","","112.3","","90","","1524.25","","","","","","","","","","","","","7","A 1 2 1","A 2y","5","","(Co3 (N H3)8 (O H)2 (N O2)2 (C N)2) (Cl O4)3 (Na Cl O4) (H2 O)2","","- C2 H30 Cl4 Co3 N12 Na O24 -","- C2 Cl4 Co3 N12 Na O24 -","- C4 Cl8 Co6 N24 Na2 O48 -","2","0.5","","Weiss, J.; Siebert, H.; Wieghardt, K.","Die Kristall- und Molekuelstruktur von (Co3 (N H3)8 (O H)2 (N O2)2 (C N)2) (Cl O4)3 (Na Cl O4) (H2 O)2","Acta Crystallographica B (24,1968-38,1982)","1970","26","11","1709","1712","10.1107/S0567740870004776","","","","","","","","","","","","","","","","","","","","warnings","has coordinates","249439","2020-10-21","18:00:00",""
"7046618","17.2312","0.0016","12.162","0.0008","27.103","0.002","90","","101.229","0.009","90","","5571.1","0.8","140","2","140","2","","","","","","","","6","A 1 2 1","A 2y","5","","","","- C58 H80 Cl2 N2 O4 Ti -","- C56 H77 Cl2 N O4 Ti -","- C224 H308 Cl8 N4 O16 Ti4 -","4","1","","Miller-Shakesby, David M; Nigam, Shubhanchi; Hughes, David L.; Lopez-Estelles, Enrique; Elsegood, Mark R. J.; Cawthorne, Christopher J.; Archibald, Stephen J.; Redshaw, Carl","Synthesis, crystal structure, and cytotoxicity studies of titanacalix[4 and 8]arene complexes.","Dalton transactions (Cambridge, England : 2003)","2018","47","27","8992","8999","10.1039/c8dt01992d","","","0.71073","MoKα","","0.1299","0.0667","","","0.1271","0.1441","","","","","","0.816","","","","has coordinates","229316","2020-10-21","18:00:00",""
"7203868","17.045","0.004","6.148","0.002","17.931","0.004","90","0","101.22","0.02","90","0","1843.1","0.9","293","","","","","","","","","","Saigo laboratory","4","A 1 2 1","A 2y","5","","","","?","- C20 H25 N O3 -","- C80 H100 N4 O12 -","4","1","","Kinbara, Kazushi; Kobayashi, Yuka; Saigo, Kazuhiko","Chiral discrimination of 2-arylalkanoic acids by (1S,2R)-1-aminoindan-2-ol through the formation of a consistent columnar supramolecular hydrogen-bond network †","Journal of the Chemical Society, Perkin Transactions 2","2000","","1","111","","10.1039/a905566e","","","1.54178","CuK-alpha","","","0.049","","","0.052","","","","","1.252","1.252","","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7238825","10.6408","0.0009","16.2706","0.001","7.5669","0.0007","90","","110.783","0.008","90","","1224.83","0.18","290","","290","","","","","","","","","5","A 1 2 1","A 2y","5","4-bromo-4'nitrobenzylidene aniline","4-bromo-4'nitrobenzylidene aniline","","- C13 H9 Br N2 O2 -","- C13 H9 Br N2 O2 -","- C52 H36 Br4 N8 O8 -","4","1","","Subashini, Ashokkumar; Leela, Sundararaman; Ramamurthi, Kandasamy; Arakcheeva, Alla; Stoeckli-Evans, Helen; Petříček, Vaclav; Chapuis, Gervais; Pattison, Philip; Reji, Philip","Synthesis, growth and characterization of 4-bromo-4′-nitrobenzylidene aniline (BNBA): a novel nonlinear optical material with a (3+1)-dimensional incommensurately modulated structure","CrystEngComm","2013","15","13","2474","","10.1039/c3ce26663j","","","0.7","synchrotron","","0.0488","0.0296","","","0.0302","0.0312","","","","1.66","1.66","1.31","","","","has coordinates","244396","2020-10-21","18:00:00",""
"7238826","10.5217","0.001","16.2535","0.0016","7.4403","0.0007","90","","110.709","0.007","90","","1190.2","0.2","","","173","","","","","","","","","5","A 1 2 1","A 2y","5","BNBA","4-bromo-4'nitrobenzylidene aniline","","- C13 H9 Br N2 O2 -","- C6.5 H4.5 Br0.5 N O -","- C26 H18 Br2 N4 O4 -","4","1","","Subashini, Ashokkumar; Leela, Sundararaman; Ramamurthi, Kandasamy; Arakcheeva, Alla; Stoeckli-Evans, Helen; Petříček, Vaclav; Chapuis, Gervais; Pattison, Philip; Reji, Philip","Synthesis, growth and characterization of 4-bromo-4′-nitrobenzylidene aniline (BNBA): a novel nonlinear optical material with a (3+1)-dimensional incommensurately modulated structure","CrystEngComm","2013","15","13","2474","","10.1039/c3ce26663j","","","0.71073","MoKα","","0.0718","0.0473","","","0.0448","0.0471","","","","2.01","2.01","1.76","","","","has coordinates","244396","2020-10-21","18:00:00",""
"7701692","33.553","0.003","6.68483","0.00014","22.247","0.002","90","","144.35","0.02","90","","2908.3","1.5","173","","173","","","","","","","","","5","A 1 2 1","A 2y","5","","","","- C20 H42 Fe2 O4 P4 -","- C20 H42 Fe2 O4 P4 -","- C80 H168 Fe8 O16 P16 -","4","1","","Whitmire, Kenton H.; Schipper, Desmond E.","In pursuit of advanced materials from single-source precursors based on metal carbonyls.","Dalton transactions (Cambridge, England : 2003)","2019","48","7","2248","2262","10.1039/c8dt03406k","","","0.71073","MoKα","","0.047","0.0354","","","0.0726","0.0769","","","","","","1.068","","","","has coordinates","223337","2020-10-21","18:00:00",""
"9013161","10.37","","23.129","","5.322","","90","","99.55","","90","","1258.78","","298","","","","","","","","","","","8","A 1 2 1","A 2y","5","","","Magnesium astrophyllite","- Fe4 H4 K2 Mg2 Na2 O30 Si8 Ti2 -","- Fe4 H4 K2 Mg2 Na2 O30 Si8 Ti2 -","- Fe8 H8 K4 Mg4 Na4 O60 Si16 Ti4 -","2","0.5","","Shi, N.; Ma, Z.; Li, G.; Yamnova, M. A.; Pushcharovsky, D. Y.","Structure Refinement of Monoclinic Astrophyllite","Acta Crystallographica Section B","1998","54","2","109","114","10.1107/S010876819700726X","","","0.71069","MoKα","","","0.057","","","","0.154","","","","","","0.819","","","","has coordinates","287555","2023-11-12","10:38:28",""