#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004631.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_9004631
loop_
_publ_author_name
'Grice, J. D.'
_publ_section_title
;
 The crystal structure of fencooperite: Unique [Fe3O13] pinwheels
 cross-connected by [Si8O22] islands
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1065
_journal_page_last               1071
_journal_paper_doi               10.2113/gscanmin.39.4.1065
_journal_volume                  39
_journal_year                    2001
_chemical_formula_sum            'C2 H1.38 Ba6 Cl1.62 Fe3 O31.38 Si8'
_chemical_name_mineral           Fencooperite
_space_group_IT_number           156
_symmetry_space_group_name_Hall  'P 3 -2"'
_symmetry_space_group_name_H-M   'P 3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.7409
_cell_length_b                   10.7409
_cell_length_c                   7.0955
_cell_volume                     708.916
_database_code_amcsd             0005724
_exptl_crystal_density_diffrn    4.219
_cod_original_formula_sum        'Ba6 Fe3 Si8 C2 O31.38 (Cl1.62 H1.38)'
_cod_database_code               9004631
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,z
-y,x-y,z
x,x-y,z
-x+y,-x,z
-x+y,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
Ba1 0.82749 0.17251 0.00000 1.00000 0.02160 Ba 0
Ba2 0.51607 0.48393 0.50060 1.00000 0.01340 Ba 0
Fe 0.43730 0.56270 0.00100 1.00000 0.00980 Fe 0
Si1 0.00000 0.00000 0.72180 1.00000 0.00700 Si 0
Si2 0.16780 0.33560 0.72840 1.00000 0.00920 Si 0
Si3 0.00000 0.00000 0.27890 1.00000 0.00800 Si 0
Si4 0.16690 0.83310 0.27040 1.00000 0.01180 Si 0
C1 0.66667 0.33333 0.18100 1.00000 0.04900 C 0
C2 0.66667 0.33333 0.71600 1.00000 0.03900 C 0
O1 0.00000 0.00000 0.49800 1.00000 0.04700 O 0
O2 0.08220 0.16440 0.79700 1.00000 0.01900 O 0
O3 0.33160 -0.07770 0.80400 1.00000 0.02400 O 0
O4 0.16700 0.33400 0.50500 1.00000 0.06000 O 0
O5 0.08190 0.16380 0.19900 1.00000 0.01200 O 0
O6 0.59330 -0.07690 0.19600 1.00000 0.01900 O 0
O7 0.33333 0.66667 -0.00600 1.00000 0.01800 O 0
O8 0.59720 0.40280 0.17600 1.00000 0.06200 O 0
O9 0.73660 0.26340 0.71100 1.00000 0.03600 O 0
OW10 0.33333 0.66667 0.50400 1.00000 0.04800 O 0
Cl 0.83610 0.16390 0.50100 0.54000 0.03400 Cl 0
O-H 0.83610 0.16390 0.50100 0.46000 0.03400 O 1
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
;
2023-05-10T18:49:20+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
;
2024-08-02T12:20:39+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH' -> 'O-H'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005724
