# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T13:16:46+01:00
# 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') AND volume = 4 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
"1009058","3.05","","3.05","","3.113","","90","","90","","120","","25.1","","","","","","","","","","","","","2","P 6/m m m","-P 6 2","191","","Molybdenum boride","","- B2 Mo -","- B2 Mo -","- B2 Mo -","1","0.0416667","","Bertaut, E. F.; Blum, P.","Existence et structure d'une nouvelle phase dans le systeme Mo-B","Acta Crystallographica","1951","4","1","72","72","10.1107/s0365110x51000180","","","","","","","","","","","","","","","","","","","","","has coordinates","182023","2020-10-21","18:00:00",""
"2310068","7.636","","7.636","","2.8197","","90","","90","","120","","142.385","","","","","","","","","","","","","2","P -3","-P 3","147","","","","- Ag1.5 Zn1.5 -","- Ag1.5 Zn1.5 -","- Ag4.5 Zn4.5 -","3","0.5","","Qurashi, M.M.; Edmunds, I.G.","The structure of the zeta phase in the silver-zinc system","Acta Crystallographica (1,1948-23,1967)","1951","4","","417","427","10.1107/S0365110X51001379","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2310092","2.96","","7.81","","2.94","","90","","90","","90","","67.966","","","","","","","","","","","","","2","C m c m","-C 2c 2","63","","Cr B","","- B Cr -","- B Cr -","- B4 Cr4 -","4","0.25","","Frueh, A.J.jr.","Confirmation of the structure of chromium boride, Cr B","Acta Crystallographica (1,1948-23,1967)","1951","4","","66","67","10.1107/S0365110X51000118","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2310501","10.52","","10.52","","5.57","","90","","90","","90","","616.434","","","","","","","","","","","","","1","P 42 n m","P 4n -2n","102","","","","- U -","- U -","- U30 -","30","3.75","","Tucker, C.W.jr.","The crystal structure of the beta phase of uranium","Acta Crystallographica (1,1948-23,1967)","1951","4","","425","431","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2310705","4.06","","5.15","","8.87","","90","","90","","90","","185.463","","","","","","","","","","","","","4","P m c 21","P 2c -2","26","","K F (H2 O)2","","- F H4 K O2 -","- F H4 K O2 -","- F2 H8 K2 O4 -","2","0.5","","Anderson, T. H.; Lingafelter, E. C.","The structure of potassium fluoride dihydrate","Acta Crystallographica (1,1948-23,1967)","1951","4","","181","182","","","","","","","","","","","","","","","","","","","","","","has coordinates","189208","2020-10-21","18:00:00",""
"2310810","6.21","","6.21","","11","","90","","90","","90","","424.205","","","","","","","","","","","","","3","P 4/m c c","-P 4 2c","124","","Ca O2 (H2 O)8","","- Ca H16 O10 -","- Ca H16 O10 -","- Ca2 H32 O20 -","2","0.125","","Shineman, R.S.; King, A.J.","The space group of calcium peroxide octahydrate","Acta Crystallographica (1,1948-23,1967)","1951","4","","67","68","","","","","","","","","","","","","","","","","","","","","","has coordinates","199684","2020-10-21","18:00:00",""
"2310851","3.079","","3.079","","25.183","","90","","90","","120","","206.756","","","","","","","","","","","","","2","P 3 m 1","P 3 -2""","156","","Si C","","- C Si -","- C Si -","- C10 Si10 -","10","1.66667","","Ramsdell, L.S.; Kohn, J.A.","Disagreement between crystal symmetry and x-ray diffraction data as shown by a new type of silicon carbide, 10H","Acta Crystallographica (1,1948-23,1967)","1951","4","","111","113","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310975","5.18","","3.34","","5.62","","90","","90","","90","","97.233","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Ni Si -","- Ni Si -","- Ni4 Si4 -","4","0.5","","Toman, K.","The structure of Ni Si","Acta Crystallographica (1,1948-23,1967)","1951","4","","462","464","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2311062","16","","16","","7.17","","90","","90","","120","","1589.61","","","","","","","","","","","","","10","R 3 m :H","R 3 -2""","160","","(Na.875 Ca.125) (Li Al2) (Al5.8 Fe.1 Mn.1) (B O3)3 (Si6 O18) O (O H)3","","- Al7.8 B3 Ca0.125 Fe0.1 H3 Li Mn0.1 Na0.875 O31 Si6 -","- Al7.8102 B3 Ca0.125 Fe0.099 Li0.99 Mn0.099 Na0.875 O31 Si6 -","- Al23.4306 B9 Ca0.375 Fe0.297 Li2.97 Mn0.297 Na2.625 O93 Si18 -","3","0.166667","","Ito, T.; Sadanaga, R.","A Fourier analysis of the structure of tourmaline","Acta Crystallographica (1,1948-23,1967)","1951","4","","385","390","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2311072","3.8985","","3.8985","","3.8985","","90","","90","","90","","59.251","","","","","","","","","","","","","2","P m -3 m","-P 4 2 3","221","","Mo F3","","- F3 Mo -","- F3 Mo -","- F3 Mo -","1","0.0208333","","Gutmann, V.; Jack, K.H.","The crystal structures of molybdenum trifluoride, Mo F3, and tantalum trifluoride,Ta F3","Acta Crystallographica (1,1948-23,1967)","1951","4","","244","246","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2311073","3.9012","","3.9012","","3.9012","","90","","90","","90","","59.374","","","","","","","","","","","","","2","P m -3 m","-P 4 2 3","221","","Ta F3","","- F3 Ta -","- F3 Ta -","- F3 Ta -","1","0.0208333","","Gutmann, V.; Jack, K.H.","The Crystal Structures of Molybdenum Trifluoride, Mo F3, and Tantalum Trifluoride,Ta F3","Acta Crystallographica (1,1948-23,1967)","1951","4","","244","246","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2311074","8.22","","8.11","","9.31","","90","","90","","90","","620.644","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","(H3 N) (B F3)","","- B F3 H3 N -","- B F3 H3 N -","- B8 F24 H24 N8 -","8","1","","Hoard, J.L.; Geller, S.; Cashin, W.M.","Structures of molecular addition compounds. III.ammonia-boron trifluoride, H3 N B F3","Acta Crystallographica (1,1948-23,1967)","1951","4","","396","398","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2311077","5.73","","9.2","","4.73","","90","","90","","90","","249.347","","","","","","","","","","","","","3","C m c m","-C 2c 2","63","","Ni Ba O2","","- Ba Ni O2 -","- Ba Ni O2 -","- Ba4 Ni4 O8 -","4","0.25","","Lander, J.J.","The Crystal Structures of Ni O (Ba O)3, Ni O Ba O, Ba Ni O3, and Intermediate Phases With Composition Near Ba2 Ni2 O5, with a Note on Ni O","Acta Crystallographica (1,1948-23,1967)","1951","4","","148","156","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2311078","7.14","","7.14","","7.14","","66.8","","66.8","","66.8","","294.97","","","","","","","","","","","","","3","R -3 c :R","-P 3* 2n","167","","Ni Ba3 O4","","- Ba3 Ni O4 -","- Ba3 Ni O4 -","- Ba6 Ni2 O8 -","2","0.166667","","Lander, J.J.","The crystal structures of Ni O (Ba O)3, Ni O Ba O, Ba Ni O3, and intermediate phases with composition near Ba2 Ni2 O5, with a note on Ni O","Acta Crystallographica (1,1948-23,1967)","1951","4","","148","156","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5900008","6.13","","11.53","","4.18","","90","","90","","90","","295.44","","","","","","","","","","","","","3","I b a m","","72","","Dimethylberyllium","","- C2 H6 Be -","- C2 H6 Be -","- C8 H24 Be4 -","4","0.25","","Snow, A. I.; Rundle, R. E.","The structure of dimethylberyllium","Acta Crystallographica","1951","4","4","348","352","10.1107/S0365110X51001100","","","","","","","","","","","","","","","","","","","","","has coordinates","264769","2021-05-03","12:41:22",""
"9007427","6.19","","6.19","","5.61","","90","","90","","90","","214.953","","","","","","","","","","","","","5","P 4/n :1","P 4ab -1ab","85","","","Bandylite","- B Cl Cu H4 O4 -","- B Cl Cu H4 O4 -","- B2 Cl2 Cu2 H8 O8 -","2","0.25","","Collin, R. L.","The crystal structure of bandylite, CuCl2*CuB2O4*(H2O)4","Acta Crystallographica","1951","4","","204","209","10.1107/S0365110X51000726","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:46",""
"9013889","10.45","","4.65","","9.25","","90","","90","","90","","449.481","","","","","","","","","","","","Ashio, Japan","4","P 1 21/a 1","-P 2yab","14","","","Ludlamite","- Fe3 H8 O12 P2 -","- Fe3 H8 O12 P2 -","- Fe6 H16 O24 P4 -","2","0.5","","Ito, T.; Mori, H.","The crystal structure of ludlamite","Acta Crystallographica","1951","4","","412","416","10.1107/S0365110X51001367","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:50",""
"9014871","8.54","","8.54","","12.07","","90","","90","","90","","880.284","","","","","","","","","","","","Stassfurt, Germany","4","P c a 21","","","","","Boracite","- B7 Cl Mg3 O13 -","- B7 Cl Mg3 O13 -","- B28 Cl4 Mg12 O52 -","4","1","","Ito, T.; Morimoto, N.; Sadanaga, R.","The crystal structure of boracite","Acta Crystallographica","1951","4","","310","316","10.1107/S0365110X51001033","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9015802","12.1","","12.1","","12.1","","90","","90","","90","","1771.56","","","","","","","","","","","","Stassfurt, Germany","4","F -4 3 c","F -4a 2 3","219","","","Boracite","- B7 Cl Mg3 O13 -","- B7 Cl Mg3 O13 -","- B56 Cl8 Mg24 O104 -","8","0.0833333","","Ito, T.; Morimoto, N.; Sadanaga, R.","The crystal structure of boracite Note: high boracite Note: T = 300 C","Acta Crystallographica","1951","4","","310","316","10.1107/S0365110X51001033","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:53",""
"9016173","5.504","","5.568","","15.52","","90","","90","","90","","475.63","","","","","","","","","","","","Synthetic","3","P 2 2 21","P 2c 2","17","","","Lueshite","- Na Nb O3 -","- Na Nb O3 -","- Na8 Nb8 O24 -","8","2","","Vousden, P.","The structure of ferroelectric sodium niobate at room temperature Note: this is a possible polymorph of lueshite","Acta Crystallographica","1951","4","","545","551","10.1107/S0365110X51001768","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:54",""