#------------------------------------------------------------------------------
#$Date: 2017-11-02 12:54:57 +0200 (Thu, 02 Nov 2017) $
#$Revision: 202519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/78/1547867.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1547867
loop_
_publ_author_name
'Hayashi, A.'
'Momma, K.'
'Miyawaki, R.'
'Tanabe, M.'
'Kishi, S.'
'Kobayashi, S.'
'Kusachi, I.'
_publ_section_title
;
 Kurchatovite from the Fuka mine, Okayama Prefecture, Japan
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              159
_journal_page_last               165
_journal_volume                  112
_journal_year                    2017
_chemical_formula_sum            'B2 Ca Fe0.369 Mg0.631 O5'
_chemical_name_common            Ca(Mg0.631Fe0.369)B2O5
_chemical_name_mineral           kurchatovite
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   36.2342(7)
_cell_length_b                   11.1820(2)
_cell_length_c                   5.5197(1)
_cell_volume                     2236.42(7)
_cod_data_source_file            kurchatovite.cif
_cod_data_source_block           kurchatovite
_cod_original_formula_sum        'Ca Mg0.631 Fe0.369 B2 O5'
_cod_database_code               1547867
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, -y, z+1/2'
'x+1/2, y, -z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Ca1 1.0 0.02974(2) 0.87280(3) 0.11513(6) Uiso 0.00983(9) Ca
Ca2 1.0 0.13573(2) 0.11778(3) 0.68804(7) Uiso 0.00986(9) Ca
Ca3 1.0 0.19774(2) 0.88090(3) 0.87540(7) Uiso 0.01062(9) Ca
Mg1 0.6160 0.07915(2) 0.12796(3) 0.14187(7) Uiso 0.00761(14) Mg
Fe1 0.3840 0.07915(2) 0.12796(3) 0.14187(7) Uiso 0.00761(14) Fe
Mg2 0.6620 0.08805(2) 0.87183(3) 0.63690(7) Uiso 0.00762(14) Mg
Fe2 0.3380 0.08805(2) 0.87183(3) 0.63690(7) Uiso 0.00762(14) Fe
Mg3 0.6320 0.24551(2) 0.13064(3) -0.09091(8) Uiso 0.00771(15) Mg
Fe3 0.3680 0.24551(2) 0.13064(3) -0.09091(8) Uiso 0.00771(15) Fe
B1 1.0 0.05809(5) 0.12409(16) 0.6233(4) Uiso 0.0088(3) B
B2 1.0 0.10862(5) 0.88449(17) 0.1441(4) Uiso 0.0091(3) B
B3 1.0 0.22353(5) 0.11620(16) 0.4093(4) Uiso 0.0090(3) B
B4 1.0 0.00372(5) 0.11993(16) 0.3481(4) Uiso 0.0088(3) B
B5 1.0 0.16361(5) 0.87691(16) 0.4067(4) Uiso 0.0087(3) B
B6 1.0 0.16951(5) 0.12319(16) 0.1453(4) Uiso 0.0085(3) B
O1 1.0 0.07263(3) 0.19777(11) 0.7939(2) Uiso 0.0102(2) O
O2 1.0 0.08922(3) 0.80524(11) 0.2820(2) Uiso 0.0104(2) O
O3 1.0 0.24214(3) 0.19527(11) 0.2664(2) Uiso 0.0101(2) O
O4 1.0 0.08010(3) 0.04986(11) 0.4906(2) Uiso 0.0104(2) O
O5 1.0 0.09128(3) -0.04450(11) -0.0217(2) Uiso 0.0107(2) O
O6 1.0 0.24159(3) 0.04518(11) 0.5705(2) Uiso 0.0113(2) O
O7 1.0 0.01951(4) 0.12728(11) 0.5831(2) Uiso 0.0106(2) O
O8 1.0 0.14703(4) 0.89252(12) 0.1752(2) Uiso 0.0110(2) O
O9 1.0 0.18488(4) 0.10912(11) 0.3812(2) Uiso 0.0108(2) O
O10 1.0 0.02320(3) 0.08152(11) 0.1537(2) Uiso 0.0096(2) O
O11 1.0 0.14487(3) -0.09514(11) 0.6124(2) Uiso 0.0104(2) O
O12 1.0 0.18910(3) 0.09022(11) -0.0540(2) Uiso 0.0099(2) O
O13 1.0 0.03156(3) 0.84040(11) 0.6703(2) Uiso 0.0113(2) O
O14 1.0 0.13507(3) 0.17024(11) 0.1306(2) Uiso 0.0107(2) O
O15 1.0 0.19834(3) 0.83214(11) 0.4070(2) Uiso 0.0120(2) O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1 0.00851(17) 0.00986(16) 0.01111(17) 0.00063(11) 0.00072(11) 0.00052(12)
Ca2 0.00797(16) 0.01031(16) 0.01132(17) 0.00067(11) -0.00057(11) -0.00120(12)
Ca3 0.00807(16) 0.01004(16) 0.01376(17) 0.00087(11) -0.00042(12) -0.00140(12)
Mg1 0.0070(2) 0.0086(2) 0.0072(2) -0.00026(12) 0.00044(13) 0.00017(13)
Fe1 0.0070(2) 0.0086(2) 0.0072(2) -0.00026(12) 0.00044(13) 0.00017(13)
Mg2 0.0070(2) 0.0085(2) 0.0073(2) -0.00039(12) 0.00002(13) -0.00034(13)
Fe2 0.0070(2) 0.0085(2) 0.0073(2) -0.00039(12) 0.00002(13) -0.00034(13)
Mg3 0.0073(2) 0.0086(2) 0.0073(2) -0.00046(12) 0.00021(13) -0.00018(13)
Fe3 0.0073(2) 0.0086(2) 0.0073(2) -0.00046(12) 0.00021(13) -0.00018(13)
B1 0.0095(9) 0.0089(8) 0.0080(8) -0.0009(6) 0.00010(6) 0.0023(6)
B2 0.0095(9) 0.0104(8) 0.0074(8) 0.0009(6) 0.0004(6) -0.0021(6)
B3 0.0080(8) 0.0110(8) 0.0079(8) 0.0003(6) -0.0010(6) -0.0023(6)
B4 0.0088(8) 0.0073(8) 0.0104(8) -0.0011(6) -0.0002(6) 0.0001(6)
B5 0.0082(8) 0.0079(8) 0.0101(8) -0.0007(6) 0.0002(6) 0.0001(6)
B6 0.0079(8) 0.0066(8) 0.0109(8) -0.0008(6) -0.0006(6) 0.0001(6)
O1 0.0111(6) 0.0107(5) 0.0088(5) -0.0012(4) -0.0008(4) 0.0000(4)
O2 0.0106(6) 0.0111(5) 0.0095(6) -0.0020(4) 0.0002(4) -0.0004(4)
O3 0.0096(6) 0.0112(6) 0.0096(6) -0.0023(4) 0.0005(4) -0.0004(4)
O4 0.0101(5) 0.0115(5) 0.0095(5) 0.0024(4) 0.0001(4) -0.0007(4)
O5 0.0125(6) 0.0107(5) 0.0088(5) 0.0025(4) -0.0013(4) 0.0001(4)
O6 0.0118(6) 0.0118(6) 0.0102(6) 0.0023(4) -0.0017(4) -0.0002(5)
O7 0.0075(6) 0.0159(6) 0.0085(5) 0.0004(4) -0.0002(4) -0.0012(4)
O8 0.0079(6) 0.0168(6) 0.0085(6) -0.0008(4) -0.0004(4) 0.0011(5)
O9 0.0076(6) 0.0157(6) 0.0090(6) -0.0005(4) -0.0001(4) 0.0015(4)
O10 0.0082(5) 0.0109(5) 0.0097(5) -0.0006(4) 0.0002(4) -0.0006(4)
O11 0.0099(6) 0.0114(6) 0.0099(6) -0.0005(4) 0.0003(4) -0.0007(4)
O12 0.0085(5) 0.0114(5) 0.0098(5) 0.0000(4) 0.0003(4) -0.0006(4)
O13 0.0068(5) 0.0121(5) 0.0150(6) 0.0011(4) -0.0008(4) -0.0001(5)
O14 0.0069(5) 0.0110(5) 0.0142(6) 0.0009(4) -0.0001(4) -0.0004(5)
O15 0.0071(6) 0.0104(6) 0.0184(6) 0.0012(4) -0.0013(4) -0.0013(5)