#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/55/9015509.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9015509
loop_
_publ_author_name
'Sokolova, E.'
'Hawthorne, F. C.'
'Pautov, L. A.'
'Agakhanov, A. A.'
_publ_section_title
;
 Byzantievite, Ba5(Ca,REE,Y)22(Ti,Nb)18(SiO4)4[(PO4),(SiO4)]4(BO3)9O21[(OH),F]43(H2O)1.5:
 the crystal structure and crystal chemistry of the only known mineral with the
 oxyanions (BO3), (SiO4) and (PO4)
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              285
_journal_page_last               308
_journal_paper_doi               10.1180/minmag.2010.074.2.285
_journal_volume                  74
_journal_year                    2010
_chemical_compound_source
'Alai ridge, Tien-Shan Mountains, northern Tajikistan'
_chemical_formula_sum
'B9.002 Ba4.98 Ca9.01 Ce2.51 Dy0.28 F2 Fe0.42 Gd0.27 H44.1 La1.12 Nb5.28 Nd0.84 O122.69 P3.12 Pr0.27 Si4.66 Sm3.18 Sr0.96 Ti11.92 Y3.5'
_chemical_name_mineral           Byzantievite
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.1202
_cell_length_b                   9.1202
_cell_length_c                   102.145
_cell_volume                     7357.944
_database_code_amcsd             0014601
_exptl_crystal_density_diffrn    4.149
_cod_original_cell_volume        7357.943
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum
'Ti11.92 Nb5.28 Y3.5 Ca9.01 Ce2.51 La1.12 Nd.84 Dy.28 Gd.27 Pr.27 Sm3.18 Fe.42 Sr.96 Si4.66 P3.12 Ba4.98 B9.002 O122.69 F2 H44.1'
_cod_database_code               9015509
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
TiD(1) 0.89470 0.56140 0.98244 0.70000 0.02610 Ti 0
NbD(1) 0.89470 0.56140 0.98244 0.30000 0.02610 Nb 0
TiD(2) 0.00000 0.00000 0.97553 0.70000 0.01490 Ti 0
NbD(2) 0.00000 0.00000 0.97553 0.30000 0.01490 Nb 0
TiD(3) 0.00000 0.00000 0.35890 0.70000 0.01030 Ti 0
NbD(3) 0.00000 0.00000 0.35890 0.30000 0.01030 Nb 0
TiD(4) 0.00000 0.00000 0.02562 0.70000 0.01230 Ti 0
NbD(4) 0.00000 0.00000 0.02562 0.30000 0.01230 Nb 0
TiD(5) 0.00000 0.00000 0.30898 0.70000 0.01200 Ti 0
NbD(5) 0.00000 0.00000 0.30898 0.30000 0.01200 Nb 0
TiD(6) 0.89810 0.56590 0.01880 0.70000 0.01600 Ti 0
NbD(6) 0.89810 0.56590 0.01880 0.30000 0.01600 Nb 0
TiD(7) 0.33480 0.33200 0.85877 0.46000 0.04000 Ti 0
NbD(7) 0.33480 0.33200 0.85877 0.23000 0.04000 Nb 0
TiD(8) 0.99860 0.66640 0.80872 0.46000 0.05000 Ti 0
NbD(8) 0.99860 0.66640 0.80872 0.23000 0.05000 Nb 0
TiD(9) 0.10190 0.09330 0.18471 0.12000 0.00900 Ti 0
NbD(9) 0.10190 0.09330 0.18471 0.05000 0.00900 Nb 0
TiD(10) 0.56680 0.32790 0.18534 0.12000 0.00400 Ti 0
NbD(10) 0.56680 0.32790 0.18534 0.05000 0.00400 Nb 0
TiD(11) 0.33370 0.57020 0.18499 0.12000 0.00300 Ti 0
NbD(11) 0.33370 0.57020 0.18499 0.05000 0.00300 Nb 0
TiD(12) 0.10241 0.09380 0.14928 0.12000 0.02800 Ti 0
NbD(12) 0.10241 0.09380 0.14928 0.05000 0.02800 Nb 0
TiD(13) 0.55430 0.32810 0.14908 0.12000 0.03200 Ti 0
NbD(13) 0.55430 0.32810 0.14908 0.05000 0.03200 Nb 0
TiD(14) 0.32220 0.53230 0.15006 0.12000 0.05700 Ti 0
NbD(14) 0.32220 0.53230 0.15006 0.05000 0.05700 Nb 0
YM(1) 0.00000 0.00000 0.06042 0.50000 0.02320 Y 0
CaM(1) 0.00000 0.00000 0.06042 0.25000 0.02320 Ca 0
CeM(1) 0.00000 0.00000 0.06042 0.12000 0.02320 Ce 0
LaM(1) 0.00000 0.00000 0.06042 0.05000 0.02320 La 0
NdM(1) 0.00000 0.00000 0.06042 0.04000 0.02320 Nd 0
DyM(1) 0.00000 0.00000 0.06042 0.01000 0.02320 Dy 0
GdM(1) 0.00000 0.00000 0.06042 0.01000 0.02320 Gd 0
PrM(1) 0.00000 0.00000 0.06042 0.01000 0.02320 Pr 0
SmM(1) 0.00000 0.00000 0.06042 0.01000 0.02320 Sm 0
CaM(2) 0.66550 0.63200 0.08415 0.62000 0.03040 Ca 0
CeM(2) 0.66550 0.63200 0.08415 0.17000 0.03040 Ce 0
LaM(2) 0.66550 0.63200 0.08415 0.08000 0.03040 La 0
NdM(2) 0.66550 0.63200 0.08415 0.06000 0.03040 Nd 0
DyM(2) 0.66550 0.63200 0.08415 0.02000 0.03040 Dy 0
GdM(2) 0.66550 0.63200 0.08415 0.02000 0.03040 Gd 0
PrM(2) 0.66550 0.63200 0.08415 0.02000 0.03040 Pr 0
SmM(2) 0.66550 0.63200 0.08415 0.01000 0.03040 Sm 0
CaM(3) 0.00000 0.00000 0.39375 0.52000 0.01190 Ca 0
YM(3) 0.00000 0.00000 0.39375 0.25000 0.01190 Y 0
CeM(3) 0.00000 0.00000 0.39375 0.12000 0.01190 Ce 0
LaM(3) 0.00000 0.00000 0.39375 0.04000 0.01190 La 0
NdM(3) 0.00000 0.00000 0.39375 0.03000 0.01190 Nd 0
DyM(3) 0.00000 0.00000 0.39375 0.01000 0.01190 Dy 0
GdM(3) 0.00000 0.00000 0.39375 0.01000 0.01190 Gd 0
PrM(3) 0.00000 0.00000 0.39375 0.01000 0.01190 Pr 0
SmM(3) 0.00000 0.00000 0.39375 0.01000 0.01190 Sm 0
YM(4) 0.00000 0.00000 0.94121 1.00000 0.01490 Y 0
CaM(5) 0.66670 0.57890 0.04567 0.47000 0.02570 Ca 0
YM(5) 0.66670 0.57890 0.04567 0.25000 0.02570 Y 0
FeM(5) 0.66670 0.57890 0.04567 0.07000 0.02570 Fe 0
CeM(5) 0.66670 0.57890 0.04567 0.10000 0.02570 Ce 0
LaM(5) 0.66670 0.57890 0.04567 0.04000 0.02570 La 0
NdM(5) 0.66670 0.57890 0.04567 0.03000 0.02570 Nd 0
DyM(5) 0.66670 0.57890 0.04567 0.01000 0.02570 Dy 0
GdM(5) 0.66670 0.57890 0.04567 0.01000 0.02570 Gd 0
PrM(5) 0.66670 0.57890 0.04567 0.01000 0.02570 Pr 0
SmM(5) 0.66670 0.57890 0.04567 0.01000 0.02570 Sm 0
CaM(6) 0.91220 0.33320 0.95584 0.47000 0.01380 Ca 0
YM(6) 0.91220 0.33320 0.95584 0.25000 0.01380 Y 0
FeM(6) 0.91220 0.33320 0.95584 0.07000 0.01380 Fe 0
CeM(6) 0.91220 0.33320 0.95584 0.10000 0.01380 Ce 0
LaM(6) 0.91220 0.33320 0.95584 0.04000 0.01380 La 0
NdM(6) 0.91220 0.33320 0.95584 0.03000 0.01380 Nd 0
DyM(6) 0.91220 0.33320 0.95584 0.01000 0.01380 Dy 0
GdM(6) 0.91220 0.33320 0.95584 0.01000 0.01380 Gd 0
PrM(6) 0.91220 0.33320 0.95584 0.01000 0.01380 Pr 0
SmM(6) 0.91220 0.33320 0.95584 0.01000 0.01380 Sm 0
CaM(7) 0.36820 0.03220 0.91743 0.62000 0.03390 Ca 0
CeM(7) 0.36820 0.03220 0.91743 0.17000 0.03390 Ce 0
LaM(7) 0.36820 0.03220 0.91743 0.08000 0.03390 La 0
NdM(7) 0.36820 0.03220 0.91743 0.06000 0.03390 Nd 0
DyM(7) 0.36820 0.03220 0.91743 0.02000 0.03390 Dy 0
GdM(7) 0.36820 0.03220 0.91743 0.02000 0.03390 Gd 0
PrM(7) 0.36820 0.03220 0.91743 0.02000 0.03390 Pr 0
SmM(7) 0.36820 0.03220 0.91743 0.01000 0.03390 Sm 0
CaM(8) 0.00000 0.00000 0.27458 0.44000 0.01560 Ca 0
YM(8) 0.00000 0.00000 0.27458 0.25000 0.01560 Y 0
CeM(8) 0.00000 0.00000 0.27458 0.14000 0.01560 Ce 0
LaM(8) 0.00000 0.00000 0.27458 0.07000 0.01560 La 0
NdM(8) 0.00000 0.00000 0.27458 0.05000 0.01560 Nd 0
DyM(8) 0.00000 0.00000 0.27458 0.02000 0.01560 Dy 0
GdM(8) 0.00000 0.00000 0.27458 0.01000 0.01560 Gd 0
PrM(8) 0.00000 0.00000 0.27458 0.01000 0.01560 Pr 0
SmM(8) 0.00000 0.00000 0.27458 0.01000 0.01560 Sm 0
CaM(9) 0.99840 0.66330 0.10806 0.21000 0.03240 Ca 0
SrM(9) 0.99840 0.66330 0.10806 0.10000 0.03240 Sr 0
CeM(9) 0.99840 0.66330 0.10806 0.11000 0.03240 Ce 0
LaM(9) 0.99840 0.66330 0.10806 0.05000 0.03240 La 0
NdM(9) 0.99840 0.66330 0.10806 0.04000 0.03240 Nd 0
DyM(9) 0.99840 0.66330 0.10806 0.01000 0.03240 Dy 0
GdM(9) 0.99840 0.66330 0.10806 0.01000 0.03240 Gd 0
PrM(9) 0.99840 0.66330 0.10806 0.01000 0.03240 Pr 0
SmM(9) 0.99840 0.66330 0.10806 0.01000 0.03240 Sm 0
CaM(10) 0.33820 0.33640 0.89368 0.21000 0.03240 Ca 0
SrM(10) 0.33820 0.33640 0.89368 0.22000 0.03240 Sr 0
CeM(10) 0.33820 0.33640 0.89368 0.06000 0.03240 Ce 0
LaM(10) 0.33820 0.33640 0.89368 0.03000 0.03240 La 0
NdM(10) 0.33820 0.33640 0.89368 0.02000 0.03240 Nd 0
DyM(10) 0.33820 0.33640 0.89368 0.01000 0.03240 Dy 0
GdM(10) 0.33820 0.33640 0.89368 0.01000 0.03240 Gd 0
PrM(10) 0.33820 0.33640 0.89368 0.01000 0.03240 Pr 0
SmM(10) 0.33820 0.33640 0.89368 1.00000 0.03240 Sm 0
Si(1) 0.00000 0.00000 0.09745 1.00000 0.04200 Si 0
Si(2) 0.00000 0.00000 0.90406 1.00000 0.04200 Si 0
Si(3) 0.00000 0.00000 0.23833 1.00000 0.04200 Si 0
Si(4) 0.00000 0.00000 0.43087 1.00000 0.04200 Si 0
PT(1) 0.98890 0.65540 0.07080 0.52000 0.02200 P 0
SiT(1) 0.98890 0.65540 0.07080 0.11000 0.02200 Si 0
PT(2) 0.66350 0.00600 0.93081 0.52000 0.00900 P 0
SiT(2) 0.66350 0.00600 0.93081 0.11000 0.00900 Si 0
BaA(1) 0.07180 0.33300 0.00070 1.00000 0.02130 Ba 0
BaA(2A) 0.41150 0.07620 0.83387 0.22000 0.02020 Ba 0
BaA(2B) 0.27190 0.99390 0.83386 0.22000 0.02020 Ba 0
BaA(2C) 0.33290 0.93530 0.83408 0.22000 0.02020 Ba 0
B(1) 0.66950 0.89680 0.03940 1.00000 0.03000 B 0
B(2) 0.10620 0.77370 0.96320 1.00000 0.03000 B 0
B(3) 0.00000 0.00000 0.76920 1.00000 0.03000 B 0
B(4) 0.00000 0.00000 0.55946 1.00000 0.03000 B 0
B(5) 0.00000 0.00000 0.48424 0.16700 0.03000 B 0
B(6) 0.00000 0.00000 0.14939 0.16700 0.03000 B 0
B(7) 0.00000 0.00000 0.81612 0.16700 0.03000 B 0
B(8) 0.00000 0.00000 0.51810 0.16700 0.03000 B 0
B(9) 0.00000 0.00000 0.18175 0.16700 0.03000 B 0
B(10) 0.00000 0.00000 0.84736 0.16700 0.03000 B 0
O(1) 0.00000 0.00000 0.08206 1.00000 0.02000 O 0
O(2) 0.17570 0.04000 0.10450 1.00000 0.02000 O 0
O(3) 0.00000 0.00000 0.91972 1.00000 0.02000 O 0
O(4) 0.16160 0.00400 0.89763 1.00000 0.02000 O 0
O(5) 0.26000 0.78600 0.96070 1.00000 0.02000 O 0
O(6) 0.12000 0.92900 0.96120 1.00000 0.02000 O 0
O(7) 0.81170 0.88300 0.03990 1.00000 0.02000 O 0
O(8) 0.51570 0.18480 0.10430 1.00000 0.02000 O 0
O(9) 0.95300 0.62800 0.96400 1.00000 0.02000 O 0
O(10) 0.66900 0.04600 0.03830 1.00000 0.02000 O 0
O(11) 0.52900 0.74100 0.04090 1.00000 0.02000 O 0
O(12) 0.84700 0.32900 0.02220 1.00000 0.02000 O 0
O(13) 0.70550 0.18360 0.65222 1.00000 0.02000 O 0
O(14) 0.18930 0.15000 0.98535 1.00000 0.02000 O 0
O(15) 0.14500 0.61900 0.01620 1.00000 0.02000 O 0
O(16) 0.86000 0.52900 0.00050 1.00000 0.02000 O 0
O(17) 0.19890 0.14600 0.01582 1.00000 0.02000 O 0
O(18) 0.85510 0.33100 0.97710 1.00000 0.02000 O 0
O(19) 0.65500 0.06300 0.91673 0.67000 0.02000 O 0
O-H(19) 0.65500 0.06300 0.91673 0.33000 0.02000 O 1
O(20) 0.93100 0.59800 0.08500 0.67000 0.02000 O 0
O-H(20) 0.93100 0.59800 0.08500 0.33000 0.02000 O 1
O(21) 0.51030 0.98300 0.93890 0.67000 0.02000 O 0
O-H(21) 0.51030 0.98300 0.93890 0.33000 0.02000 O 1
O(22) 0.83730 0.14400 0.06500 0.67000 0.02000 O 0
O-H(22) 0.83730 0.14400 0.06500 0.33000 0.02000 O 1
O(23) 0.15840 0.82360 0.07080 0.67000 0.02000 O 0
O-H(23) 0.15840 0.82360 0.07080 0.33000 0.02000 O 1
O(24) 0.66900 0.84260 0.93350 0.67000 0.02000 O 0
O-H(24) 0.66900 0.84260 0.93350 0.33000 0.02000 O 1
O(25) 0.29600 0.16680 0.93750 0.67000 0.02000 O 0
O-H(25) 0.29600 0.16680 0.93750 0.33000 0.02000 O 1
O(26) 0.50780 0.98900 0.06369 0.67000 0.02000 O 0
O-H(26) 0.50780 0.98900 0.06369 0.33000 0.02000 O 1
O(27) 0.96500 0.02700 0.25346 0.33000 0.02000 O 0
O(28) 0.00200 0.94400 0.41600 0.33000 0.02000 O 0
O(29) 0.17360 0.01300 0.43540 1.00000 0.02000 O 0
O(30) 0.98640 0.15620 0.23292 1.00000 0.02000 O 0
O(31) 0.85900 0.86310 0.56455 1.00000 0.02000 O 0
O-H(32) 0.13980 0.13020 0.18759 0.50000 0.02000 O 1
O(32) 0.13980 0.13020 0.18759 0.17000 0.02000 O 0
O-H(33) 0.51900 0.33610 0.18230 0.50000 0.02000 O 1
O(33) 0.51900 0.33610 0.18230 0.17000 0.02000 O 0
O-H(34) 0.29090 0.50050 0.18350 0.50000 0.02000 O 1
O(34) 0.29090 0.50050 0.18350 0.17000 0.02000 O 0
O-H(35) 0.46700 0.53400 0.20374 0.67000 0.02000 O 1
O-H(36) 0.31600 0.18400 0.12720 0.67000 0.02000 O 1
O-H(37) 0.46200 0.52200 0.12930 0.67000 0.02000 O 1
O-H(38) 0.65100 0.17850 0.15200 0.50000 0.02000 O 1
O(38) 0.65100 0.17850 0.15200 0.17000 0.02000 O 0
O-H(39) 0.32900 0.18600 0.20653 0.67000 0.02000 O 1
O-H(40) 0.85470 0.00340 0.15212 0.50000 0.02000 O 1
O(40) 0.85470 0.00340 0.15212 0.17000 0.02000 O 0
O-H(41) 0.14300 0.29900 0.20370 0.67000 0.02000 O 1
O-H(42) 0.17500 0.33300 0.12570 0.67000 0.02000 O 1
O-H(43) 0.40080 0.56330 0.14930 0.50000 0.02000 O 1
O(43) 0.40080 0.56330 0.14930 0.17000 0.02000 O 0
O-H(44) 0.50840 0.31700 0.18550 0.33000 0.02000 O 1
O-H(45) 0.32330 0.54000 0.14740 0.33000 0.02000 O 1
O-H(46) 0.14290 0.16230 0.15030 0.33000 0.02000 O 1
Wat(47) 0.36850 0.51990 0.16858 0.17000 0.02000 O 2
Wat(48) 0.49500 0.31800 0.16600 0.17000 0.02000 O 2
O-H(49) 0.55200 0.37300 0.14710 0.33000 0.02000 O 1
Wat(50) 0.13200 0.11900 0.16727 0.17000 0.02000 O 2
O-H(51) 0.33410 0.57030 0.20605 0.17000 0.02000 O 1
O-H(52) 0.56530 0.32920 0.20560 0.17000 0.02000 O 1
O-H(53) 0.09990 0.09500 0.20626 0.17000 0.02000 O 1
O-H(54) 0.32480 0.53350 0.13048 0.17000 0.02000 O 1
O-H(55) 0.55690 0.32170 0.12805 0.17000 0.02000 O 1
O-H(56) 0.10573 0.09620 0.12971 0.17000 0.02000 O 1
O-H(57) 0.14700 0.30350 0.18890 0.17000 0.02000 O 1
O-H(58) 0.49100 0.50900 0.18780 0.17000 0.02000 O 1
O-H(59) 0.30600 0.11100 0.18780 0.17000 0.02000 O 1
O-H(60) 0.15100 0.32500 0.14420 0.17000 0.02000 O 1
O-H(61) 0.51900 0.51100 0.14850 0.17000 0.02000 O 1
O-H(62) 0.34080 0.16300 0.14580 0.17000 0.02000 O 1
O-H(63) 0.37100 0.52300 0.18560 0.33000 0.02000 O 1
O-H(64) 0.14140 0.16920 0.18330 0.33000 0.02000 O 1
F(1) 0.00000 0.00000 0.71710 1.00000 0.00700 F 0
F(2) 0.00000 0.00000 0.61800 1.00000 0.01300 F 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:25:23+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014601
