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#$Date: 2020-01-11 00:13:05 +0200 (Sat, 11 Jan 2020) $
#$Revision: 246654 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/69/1556974.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_1556974
loop_
_publ_author_name
'Gfeller, F.'
'Armbruster, T.'
'Galuskin, E.V.'
'Galuskina, I.O.'
'Lazic, B.'
'Savelyeva, V.B.'
'Zadov, A.E.'
'Dzierzanowski, P.'
'Gazeev, V.M.'
_publ_section_title
;
 Crystal chemistry and hydrogen bonding of rustumite
 Ca10(Si2O7)2(SiO4)(OH)2Cl2 with variable OH, Cl, F : F-bearing rustumite
 from Upper Chegem Caldera, Russia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              493
_journal_page_last               500
_journal_paper_doi               10.2138/am.2013.4257
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'Ca10 Cl1.96 F0.87 H1.17 O19.17 Si5'
_chemical_name_common            Ca10(Si2O7)2(SiO4)(OH1.13F0.87)(Cl1.96OH0.04)
_chemical_name_mineral           rustumite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.210(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.641(5)
_cell_length_b                   18.559(5)
_cell_length_c                   15.537(5)
_cell_volume                     2135.9(17)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            rustumite_F.cif
_cod_data_source_block           rustumite-F
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        Ca10Si5O19.17H1.17F0.87Cl1.96
_cod_database_code               1556974
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 -x,y,-z+1/2
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,-y+1/2,-z
7 -x+1/2,y+1/2,-z+1/2
8 x+1/2,-y+1/2,z+1/2
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 0.25798(8) 0.35393(3) 0.24957(4) Uiso 0.01027(10) Ca
Ca2 1.0 0.43775(15) 0.30194(3) 0.61596(4) Uiso 0.01071(12) Ca
Ca3 1.0 0.57805(14) 0.20586(3) 0.40290(4) Uiso 0.01077(12) Ca
Ca4 1.0 0.33037(14) 0.02442(3) 0.40105(4) Uiso 0.01022(12) Ca
Ca5 1.0 0.31089(14) 0.51572(3) 0.39654(4) Uiso 0.01050(13) Ca
Si1 1.0 0.44245(12) 0.63185(5) 0.56208(6) Uiso 0.0091(2) Si
Si2 1.0 0.37051(12) 0.13369(5) 0.56444(6) Uiso 0.0090(2) Si
Si3 1.0 0.500000 0.52862(6) 0.250000 Uiso 0.0082(2) Si
O1 1.0 0.3328(5) 0.37894(12) 0.41699(15) Uiso 0.0183(4) O
O2 1.0 0.4770(4) 0.17640(12) 0.65165(15) Uiso 0.0152(6) O
O3 1.0 0.4319(4) 0.05197(12) 0.55667(17) Uiso 0.0148(6) O
O4 1.0 0.4619(5) 0.57715(10) 0.15820(13) Uiso 0.0099(4) O
O5 1.0 0.3500(6) 0.17740(13) 0.47332(15) Uiso 0.0177(5) O
O6 1.0 0.3756(6) 0.68675(11) 0.47952(13) Uiso 0.0129(5) O
O7 1.0 0.4253(4) 0.32812(12) 0.15085(14) Uiso 0.0137(6) O
O8 1.0 0.3188(3) 0.47948(10) 0.24750(19) Uiso 0.0114(4) O
O9 1.0 0.3691(5) 0.44801(12) 0.04318(15) Uiso 0.0167(7) O
Cl1 1.0 0.23802(11) 0.29671(3) 0.74573(5) Uiso 0.01181(12) Cl
OH2 0.56 0.0586(5) 0.58779(10) 0.35717(14) Uiso 0.0170(4) O
F 0.44 0.0586(5) 0.58779(10) 0.35717(14) Uiso 0.0170(4) F
H2 0.56 0.0032 0.5753 0.3003 Uiso 0.000 H
