#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/00/9000000.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_9000000
loop_
_publ_author_name
'Finger, L. W.'
_publ_section_title
;
 The crystal structure and cation distribution of a grunerite
;
_journal_name_full
'Mineralogical Society of America Special Paper'
_journal_page_first              95
_journal_page_last               100
_journal_volume                  2
_journal_year                    1969
_chemical_compound_source        'Wabush iron formation, Labrador, Canada'
_chemical_formula_sum            'F0.5 Fe6.1 H1.5 Mg0.9 O23.5 Si8'
_chemical_name_mineral           Grunerite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.892
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5642
_cell_length_b                   18.393
_cell_length_c                   5.3388
_cell_volume                     919.015
_database_code_amcsd             0000002
_exptl_crystal_density_diffrn    3.521
_cod_original_formula_sum        '(Fe6.1 Mg.9) Si8 O23.5 (F.5 H1.5)'
_cod_database_code               9000000
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-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
Fe1 0.00000 0.08781 0.50000 0.84800 0.00646 Fe 0
Mg1 0.00000 0.08781 0.50000 0.15200 0.00646 Mg 0
Fe2 0.00000 0.17936 0.00000 0.77300 0.00646 Fe 0
Mg2 0.00000 0.17936 0.00000 0.22700 0.00646 Mg 0
Fe3 0.00000 0.00000 0.00000 0.88800 0.00709 Fe 0
Mg3 0.00000 0.00000 0.00000 0.11200 0.00709 Mg 0
Fe4 0.00000 0.25741 0.50000 0.98500 0.01165 Fe 0
Mg4 0.00000 0.25741 0.50000 0.01500 0.01165 Mg 0
Si1 0.28670 0.08360 0.27070 1.00000 0.00557 Si 0
Si2 0.29930 0.16670 0.77800 1.00000 0.00621 Si 0
O1 0.11200 0.08820 0.20440 1.00000 0.00849 O 0
O2 0.12530 0.17350 0.71420 1.00000 0.00747 O 0
O-H3 0.11470 0.00000 0.70350 0.75000 0.01381 O 1
F3 0.11470 0.00000 0.70350 0.25000 0.01381 F 0
O4 0.38390 0.24160 0.76890 1.00000 0.00735 O 0
O5 0.34830 0.12750 0.05190 1.00000 0.00975 O 0
O6 0.34780 0.11820 0.55300 1.00000 0.01089 O 0
O7 0.33760 0.00000 0.27000 1.00000 0.00937 O 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:45:34+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:19:40+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH3' -> 'O-H3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000002
