#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008223.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_9008223
loop_
_publ_author_name
'Dowty, E.'
'Clark, J. R.'
_publ_section_title
;
 Crystal-structure refinements for orthorhombic boracite,
 Mg3B7O13Cl, and a trigonal, iron-rich analogue
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              64
_journal_page_last               99
_journal_volume                  138
_journal_year                    1973
_chemical_compound_source        'Bischofferode, Thuringen, Germany'
_chemical_formula_sum            'B7 Cl Fe2.4 Mg0.6 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                   8.612
_cell_length_b                   8.612
_cell_length_c                   21.0650
_cell_formula_units_Z            6
_cell_volume                     1353.007
_database_code_amcsd             0010745
_exptl_crystal_density_diffrn    3.444
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        '(Fe2.4 Mg.6) B7 O13 Cl'
_cod_database_code               9008223
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Fe 0.14800 0.29710 0.32700 0.80000 0.00937
Mg 0.14800 0.29710 0.32700 0.20000 0.00937
B11 0.16200 -0.16900 0.08280 1.00000 0.00747
B2 0.09900 -0.10500 -0.02860 1.00000 0.00988
B3 0.00000 0.00000 0.10200 1.00000 0.01216
O1 0.00000 0.00000 -0.01260 1.00000 0.00887
O21 -0.16000 -0.00100 0.10560 1.00000 0.00747
O22 0.28900 0.26100 -0.03530 1.00000 0.00811
O23 0.19900 -0.02200 -0.08690 1.00000 0.00849
O24 -0.30600 -0.22600 0.02040 1.00000 0.00836
Cl 0.00000 0.00000 0.26540 1.00000 0.01469
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010745
