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#$Date: 2018-01-23 11:47:50 +0200 (Tue, 23 Jan 2018) $
#$Revision: 205491 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/44/9014490.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_9014490
loop_
_publ_author_name
'Yang, Hexiong'
'Downs, Robert T.'
'Yang, Yongbo W.'
'Allen, Warren H.'
_publ_section_title
;
 Pyrosmalite-(Fe), Fe8Si6O15(OH,Cl)10
 Note: sample rruff.info/R050158
;
_journal_coden_ASTM              ACSEBH
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section E: Structure Reports Online
;
_journal_page_first              i7
_journal_page_last               i8
_journal_paper_doi               10.1107/S1600536811052822
_journal_volume                  68
_journal_year                    2012
_chemical_compound_source        'Burguillos del Cerro, Badajos, Spain'
_chemical_formula_sum            'Cl1.857 Fe8 H12.025 O23.584 Si6'
_chemical_name_mineral           Pyrosmalite-(Fe)
_chemical_name_systematic
;
octairon(II) hexasilicate deca(chloride/hydroxide) 0.45-hydrate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.3165
_cell_length_b                   13.3165
_cell_length_c                   7.0845
_cell_volume                     1087.978
_exptl_crystal_density_diffrn    3.268
_cod_duplicate_entry             2233314
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol and _cell_formula_units_Z data items,
 updating space group information and marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-01-23
;
_cod_original_formula_sum        'Fe8 Si6 O23.584 Cl1.857 H12.025'
_cod_database_code               9014490
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,-x,z
3 y,-x+y,-z
4 -x,-x+y,-z
5 -x+y,-x,z
6 -x+y,y,z
7 -x,-y,-z
8 y,x,-z
9 -y,x-y,z
10 x,x-y,z
11 x-y,x,-z
12 x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Fe1 Fe 0.00000 0.00000 0.00000 1.00000 0.01547 0
Fe2 Fe 0.25510 0.00000 0.00000 1.00000 0.01193 0
Fe3 Fe 0.50000 0.00000 0.00000 1.00000 0.01004 0
Fe4 Fe 0.50261 0.25131 0.01962 1.00000 0.00953 0
Si1 Si 0.43696 0.10405 0.62679 1.00000 0.00674 0
O1 O 0.34125 0.00000 0.50000 1.00000 0.01260 0
O2 O 0.56373 0.12746 0.56100 1.00000 0.01130 0
O3 O 0.43070 0.21535 0.55800 1.00000 0.01220 0
O4 O 0.41964 0.08283 0.84971 1.00000 0.01000 0
Cl1 Cl 0.16942 0.08471 0.77410 0.61900 0.01890 0
O-H1 O 0.16470 0.08240 0.87850 0.38100 0.01330 1
O-h2 O 0.33476 0.16738 0.13060 1.00000 0.01290 0
O-h3 O 0.58147 0.16295 0.14430 1.00000 0.01060 0
O-h4 O 0.33333 0.66667 0.12630 1.00000 0.01110 0
Wat O 0.10550 0.10550 0.50000 0.14700 0.06900 2
H1 H 0.33400 0.16710 0.25500 1.00000 0.03000 0
H2 H 0.58100 0.16200 0.26400 1.00000 0.03000 0
H3 H 0.33333 0.66667 0.27100 1.00000 0.03000 0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018558
