# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-26T21:07:26+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: Structural Science') AND volume = 39 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
"1008762","2.95","","2.95","","4.56","","90","","90","","120","","34.4","","","","","","","","","","","","synthetic at 313-323 K","3","P -3 m 1","-P 3 2""","164","","Iron(III) oxide hydroxide - δ","Feroxyhyte","- Fe H O2 -","- Fe H O2 -","- Fe H O2 -","1","0.0833333","","Patrat, G.; de Bergevin, F.; Pernet, M.; Joubert, J. C.","Structure locale de δ-FeOOH","Acta Crystallographica, Section B: Structural Science","1983","39","2","165","170","10.1107/s0108768183002232","","","","","","","","","","","","","","","","","","","","","has coordinates","200140","2020-10-21","18:00:00",""
"2106106","6.602","","6.602","","28.566","","90","","90","","120","","1078.28","","","","","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Ga7 Rb -","- Ga7 Rb -","- Ga42 Rb6 -","6","0.166667","","Marsh, R.E.; Herbstein, F.H.","Some additional changes in space groups of published crystal structures","Acta Crystallographica B (39,1983-)","1983","39","","280","287","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106165","5.529","","47.75","","4.323","","90","","90","","90","","1141.31","","","","","","","","","","","","","2","C m c m","-C 2c 2","63","","","","- Cu3.02 Sn0.98 -","- Cu3.02 Sn0.98 -","- Cu60.4 Sn19.6 -","20","1.25","","Watanabe, Y.; Fujinaga, Y.; Iwasaki, H.","Lattice modulation in the long-period superstructure of Cu3 Sn","Acta Crystallographica B (39,1983-)","1983","39","","306","311","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106166","8.7968","","8.7968","","4.5585","","90","","90","","90","","352.754","","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","","- Cr0.964 Fe1.036 -","- Cr0.969067 Fe1.0336 -","- Cr14.536 Fe15.504 -","15","0.9375","","Yakel, H.L.jr.","Atom distribution in sigma-phases. I. Fe and Cr distribution in a binary phase equilibrated at 1063, 1013 and 923 K","Acta Crystallographica B (39,1983-)","1983","39","","20","28","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106167","8.839","","8.839","","4.5973","","90","","90","","90","","359.177","","","","","","","","","","","","","5","P 42/m n m","-P 4n 2n","136","","","","- Cr9.32 Fe15.52 Mn0.37 Mo2.21 Ni2.6 -","- Cr9.318 Fe15.518 Mn0.37 Mo2.206 Ni2.6 -","- Cr9.318 Fe15.518 Mn0.37 Mo2.206 Ni2.6 -","1","0.0625","","Yakel, H.L.jr.","Atom distributions in sigma-phases. II. Estimations of average site-occupation parameters in a sigme-phase containing Fe, Cr, Ni, Mo and Mn","Acta Crystallographica B (39,1983-)","1983","39","","28","33","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106875","5.4123","","5.4123","","8.0675","","90","","90","","120","","204.66","","","","","","","","","","","","","4","P -3 1 m","-P 3 2","162","","Ba Sr Fe4 O8","","- Ba Fe4 O8 Sr -","- Ba Fe4 O8 Sr -","- Ba Fe4 O8 Sr -","1","0.0833333","","Abbas, Y.; Mostafa, F.; Fayek, M.","Antiferromagnetic Structure of Barium Strontium Tetraferrate(III), Ba Sr Fe4 O8","Acta Crystallographica B (39,1983-)","1983","39","","1","4","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106876","6.482","","15.298","","11.087","","90","","90.53","","90","","1099.36","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","((C O)2 (Co (C O)3)2)","","- C8 Co2 O8 -","- C8 Co2 O8 -","- C32 Co8 O32 -","4","1","","Leung, P.C.; Coppens, C.","Experimental charge density study of dicobalt octacarbonyl and comparison with theory","Acta Crystallographica B (39,1983-)","1983","39","","535","542","","","","","","","","","","","","","","","","","","","","","","has coordinates","161343","2020-10-21","18:00:00",""
"2106877","4.2151","","2.9567","","6.6897","","90","","90","","90","","83.372","","","","","","","","","","","","Synthetic","1","F m m m","-F 2 2","69","","","Oxygen","- O2 -","- O2 -","- O8 -","4","0.125","","Schiferl, D.; Cromer, D.T.; Schwalbe, L.A.; Mills, R.L.","Structure of 'Orange' 18O2 at 9.6 GPa and 297 K","Acta Crystallographica B (39,1983-)","1983","39","","153","157","","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:33",""
"2106884","6.927","","6.927","","13.574","","90","","90","","120","","564.065","","","","","","","","","","","","","5","P -3 1 c","-P 3 2c","163","","(N H4)2 (Cr (H2 O)6) F5","","- Cr F5 H20 N2 O6 -","- Cr F5 H20 N2 O6 -","- Cr2 F10 H40 N4 O12 -","2","0.166667","","Marsh, R.E.; Herbstein, F.H.","Some additional changes in space groups of published crystal structures","Acta Crystallographica B (39,1983-)","1983","39","","280","287","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106885","13.502","","4.371","","9.34","","90","","90","","90","","551.221","","","","","","","","","","","","","3","C c m m","-C 2c 2c","63","","Sn2 I F3","","- F3 I Sn2 -","- F3 I Sn2 -","- F12 I4 Sn8 -","4","0.25","","Marsh, R.E.; Herbstein, F.H.","Some additional changes in space groups of published crystal structures","Acta Crystallographica B (39,1983-)","1983","39","","280","287","","","","","","","","","","","","","","","","","","","","","","has coordinates","209180","2020-10-21","18:00:00",""
"2106886","17.28","","9.98","","13.55","","90","","90","","90","","2336.76","","","","","","","","","","","","","3","C m c m","-C 2c 2","63","","Pb3 Mn7 O15","","- Mn7 O15 Pb3 -","- Mn7 O15 Pb3 -","- Mn56 O120 Pb24 -","8","0.5","","Marsh, R.E.; Herbstein, F.H.","Some additional changes in space groups of published crystal structures","Acta Crystallographica B (39,1983-)","1983","39","","280","287","","","","","","","","","","","","","","","","","","","","","","has coordinates","162187","2020-10-21","18:00:00",""
"2106887","8.103","","16.221","","4.093","","90","","90","","90","","537.979","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Ce S2 -","- Ce S2 -","- Ce8 S16 -","8","1","","Marsh, R.E.; Herbstein, F.H.","Some additional changes in space groups of published crystal structures","Acta Crystallographica B (39,1983-)","1983","39","","280","287","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106888","13.335","","13.335","","7.989","","90","","90","","90","","1420.62","","","","","","","","","","","","","5","P 4/m b m","-P 4 2ab","127","","K4 (Pt2 (H2 P2 O5)4) (H2 O)2","","- H12 K4 O22 P8 Pt2 -","- K4 O22 P8 Pt2 -","- K8 O44 P16 Pt4 -","2","0.125","","Marsh, R.E.; Herbstein, F.H.","Some additional changes in space groups of published crystal structures","Acta Crystallographica B (39,1983-)","1983","39","","280","287","","","","","","","","","","","","","","","","","","","","","","has coordinates","162197","2020-10-21","18:00:00",""
"2106891","5.631","","5.631","","34.378","","90","","90","","120","","944.022","","","","","","","","","","","","","5","R -3 m :H","-R 3 2""","166","","(N H4)1.56 (H3 O)0.19 Mg0.75 Al10.25 O17 (H2 O)0.25","","- Al10.25 H7.31 Mg0.75 N1.56 O17.44 -","- Al10.254 H7.304 Mg0.746 N1.56 O17.438 -","- Al30.762 H21.912 Mg2.238 N4.68 O52.314 -","3","0.0833333","","Thomas, J.O.; Farrington, G.C.","Protonic solid electrolytes: A single crystal neutron diffraction study of ammonium-hydronium beta''-alumina","Acta Crystallographica B (39,1983-)","1983","39","","227","235","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106894","4.1198","","4.1198","","4.1198","","90","","90","","90","","69.924","","","","","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","Fe K F3","","- F3 Fe K -","- F3 Fe K -","- F3 Fe K -","1","0.0208333","","Miyata, N.; Marumo, F.; Tanaka, K.","Electron density distribution in crystals of iron(II) potassium trifluoride","Acta Crystallographica B (39,1983-)","1983","39","","561","564","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106895","20.569","","9.306","","18.235","","90","","117.48","","90","","3096.63","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Cs7 (Fe4 Te4) Te4","","- Cs7 Fe4 Te8 -","- Cs7 Fe4 Te8 -","- Cs28 Fe16 Te32 -","4","0.5","","Bronger, W.; Schmitz, D.; Kimpel, M.","(Fe4 Te8)-Cluster in Cs7 Fe4 Te8; ein Neuartiges Bauprinzip bei Ternaeren Metallchalkogeniden","Acta Crystallographica B (39,1983-)","1983","39","","235","238","","","","","","","","","","","","","","","","","","","","","","has coordinates","162981","2020-10-21","18:00:00",""
"2106926","7.024","","7.024","","4.147","","90","","90","","90","","204.599","","","","","","","","","","","","","3","P 4/m m m","-P 4 2","123","","K2 (Pt Cl4)","","- Cl4 K2 Pt -","- Cl4 K2 Pt -","- Cl4 K2 Pt -","1","0.0625","","Ohba, S.; Sato, S.; Saito, Y.","Electron-Density Distribution in Crystals of Potassium Tetrachloro- platinate(II) and Influence of X-ray Diffuse Scattering","Acta Crystallographica B (39,1983-)","1983","39","","49","53","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106932","6.866","","6.866","","17.088","","90","","90","","120","","697.637","","","","","","","","","","","","","2","P 31 2 1","P 31 2""","152","","","","- Fe7 S8 -","- Fe7.017 S8 -","- Fe21.051 S24 -","3","0.5","","Keller-Besrest, F.; Collin, G.","Structure and planar faults in the defective Ni As-type compound 3c Fe7 S8","Acta Crystallographica B (39,1983-)","1982","39","","296","303","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106943","17.767","","17.958","","7.431","","90","","115.93","","90","","2132.25","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","K8.48 (Al9 Si27) O72 (H2 O)18","","- Al9 H36 K8.48 O90 Si27 -","- Al9 K8.48 O90 Si27 -","- Al9 K8.48 O90 Si27 -","1","0.125","","Galli, E.; Gottardi, G.; Preisinger, A.; Mayer, H.; Passaglia, E.","The structure of potassium-exchanged heulandite at 293, 373 and 593 K","Acta Crystallographica B (39,1983-)","1983","39","","189","197","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106945","17.727","","17.733","","7.434","","90","","116.47","","90","","2091.92","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","K6.92 (Al9 Si27 O72) (H2 O)9.7","","- Al9 H19.4 K6.92 O81.7 Si27 -","- Al9 K6.92 O81.7 Si27 -","- Al9 K6.92 O81.7 Si27 -","1","0.125","","Galli, E.; Gottardi, G.; Passaglia, E.; Mayer, H.; Preisinger, A.","The structure of potassium-exchanged heulandite at 293, 373 and 593 K","Acta Crystallographica B (39,1983-)","1983","39","","189","197","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106946","17.536","","17.277","","7.409","","90","","116.62","","90","","2006.76","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","K6.22 (Al9 Si27) O72","","- Al9 K6.22 O72 Si27 -","- Al9 K6.22 O72 Si27 -","- Al9 K6.22 O72 Si27 -","1","0.125","","Galli, E.; Preisinger, A.; Gottardi, G.; Mayer, H.; Passaglia, E.","The structure of potassium-exchanged heulandite at 293, 373 and 593 K","Acta Crystallographica B (39,1983-)","1983","39","","189","197","","","","","","","","","","","","","","","","","","","","","","has coordinates","165258","2020-10-21","18:00:00",""
"2106947","17.48","","17.34","","7.407","","90","","116.33","","90","","2012.17","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","K7.06 (Al9 Si27) O72","","- Al9 K7.06 O72 Si27 -","- Al9 K7.06 O72 Si27 -","- Al9 K7.06 O72 Si27 -","1","0.125","","Galli, E.; Preisinger, A.; Gottardi, G.; Mayer, H.; Passaglia, E.","The Structure of Potassium-Exchanged Heulandite at 293, 373 and 593 K","Acta Crystallographica B (39,1983-)","1983","39","","189","197","","","","","","","","","","","","","","","","","","","","","","has coordinates","165261","2020-10-21","18:00:00",""
"9007659","10.29","","10.29","","15.993","","90","","90","","120","","1466.53","","","","","","","","","","","","","2","P 31 2 1","P 31 2""","152","","","","- Ni53 S54 -","- Ni51 S54 -","- Ni51 S54 -","1","0.166667","","Collin, G.; Chavant, C.; Comes, R.","Structure and planar faults in the defective NiAs-type compound Ni17S18","Acta Crystallographica, Section B","1983","39","3","289","296","10.1107/S0108768183002426","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007660","3.161","","3.161","","12.295","","90","","90","","120","","106.392","","","","","","","","","","","","Synthetic","2","P 63/m m c","-P 6c 2c","194","","","Molybdenite","- Mo S2 -","- Mo S2 -","- Mo2 S4 -","2","0.0833333","","Schonfeld, B.; Huang, J. J.; Moss, S. C.","Anisotropic mean-square displacements (MSD) in single crystals of 2H- and 3R-MoS2 Note: 2H polytype, this is the most common in nature","Acta Crystallographica, Section B","1983","39","4","404","407","10.1107/S0108768183002645","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007661","3.163","","3.163","","18.37","","90","","90","","120","","159.162","","","","","","","","","","","","Synthetic","2","R 3 m :H","R 3 -2""","160","","","Molybdenite","- Mo S2 -","- Mo S2 -","- Mo3 S6 -","3","0.166667","","Schonfeld, B.; Huang, J. J.; Moss, S. C.","Anisotropic mean-square displacements (MSD) in single crystals of 2H- and 3R-MoS2 Note: 3R polytype","Acta Crystallographica, Section B","1983","39","4","404","407","10.1107/S0108768183002645","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9011239","12.563","","12.181","","6.205","","88.94","","91.67","","113.44","","870.796","","","","","","","","","","","","Sainte Marie-aux-Mines, Alsace, France","4","P -1","-P 1","2","","","Phaunouxite","- As2 Ca3 H22 O19 -","- As2 Ca3 H22 O19 -","- As4 Ca6 H44 O38 -","2","1","","Catti, M.; Ivaldi, G.","On the topotactic dehydration Ca3(AsO4)2*11H2O (phaunouxite) -> Ca3(AsO4)2*10H2O (rauenthalite), and the structures of both minerals","Acta Crystallographica, Section B","1983","39","1","4","10","10.1107/S0108768183001949","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""
"9011240","12.564","","12.169","","6.195","","89.09","","79.69","","118.58","","812.654","","","","","","","","","","","","Sainte Marie-aux-Mines, Alsace, France","4","P -1","-P 1","2","","","Rauenthalite","- As2 Ca3 H20 O18 -","- As2 Ca3 H20 O18 -","- As4 Ca6 H40 O36 -","2","1","","Catti, M.; Ivaldi, G.","On the topotactic dehydration Ca3(AsO4)2*11H2O (phaunouxite) -> Ca3(AsO4)2*10H2O (rauenthalite), and the structures of both minerals","Acta Crystallographica, Section B","1983","39","1","4","10","10.1107/S0108768183001949","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""