#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/56/9015621.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_9015621
loop_
_publ_author_name
'Mendoza-Alvarez M E'
'Yvon, K.'
'Depmeier, W.'
'Schmid, H.'
_publ_section_title
;
 Structure refinement of trigonal iron-chlorine boracite
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1551
_journal_page_last               1552
_journal_paper_doi               10.1107/S0108270185008514
_journal_volume                  41
_journal_year                    1985
_chemical_compound_source        Synthetic
_chemical_formula_sum            'B7 Cl Fe3 O13'
_chemical_name_mineral           Congolite
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   8.6231
_cell_length_b                   8.6231
_cell_length_c                   21.0503
_cell_formula_units_Z            6
_cell_volume                     1355.551
_database_code_amcsd             0019541
_exptl_crystal_density_diffrn    3.577
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Fe3 Cl B7 O13'
_cod_database_code               9015621
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe Fe 0.14727 0.29642 0.32700 0.00692
Cl Cl 0.00000 0.00000 0.26630 0.01217
B1 B1 0.16360 -0.16550 0.08261 0.00480
B2 B2 0.10020 -0.10270 -0.02895 0.00450
B3 B3 0.00000 0.00000 0.10180 0.00610
O1 O 0.00000 0.00000 -0.01215 0.00390
O21 O -0.15930 -0.00080 0.10509 0.00500
O22 O 0.28880 0.25910 -0.03720 0.00460
O23 O 0.20030 -0.02310 -0.08789 0.00430
O24 O -0.30450 -0.22460 0.02118 0.00460
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-09-28T21:55:00+03:00
;
 Added the '_atom_site_type_symbol' data item.
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019541
