#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/28/9012868.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_9012868
loop_
_publ_author_name
'Hoffmann, C.'
'Armbruster, T.'
_publ_section_title
;Crystal structure of a (001) twinned sussexite Mn2B2O4(OH)2 from the Kalahari
 Manganese Field South Africa Locality: Nchwaning II Mine, Kalahari Manganese
 Field, South Africa
;
_journal_name_full
'Schweizerische Mineralogische und Petrographische Mitteilungen'
_journal_page_first              123
_journal_page_last               133
_journal_volume                  75
_journal_year                    1995
_chemical_compound_source
'Nchwaning II Mine, Kalahari Manganese Field, South Africa'
_chemical_formula_sum            'B H Mg0.094 Mn0.906 O3'
_chemical_name_mineral           Sussexite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.75
_cell_angle_gamma                90
_cell_length_a                   3.287
_cell_length_b                   10.718
_cell_length_c                   12.866
_cell_formula_units_Z            8
_cell_volume                     451.713
_database_code_amcsd             0015408
_exptl_crystal_density_diffrn    3.290
_cod_original_formula_sum        '(Mn.906 Mg.094) B O3 H'
_cod_database_code               9012868
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-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
MnM1 0.22960 0.13888 0.50637 0.92100 0.00870
MgM1 0.22960 0.13888 0.50637 0.07900 0.00870
Mn2 0.71540 0.41978 0.41041 0.89100 0.00980
Mg2 0.71540 0.41978 0.41041 0.10900 0.00980
B1 0.75480 0.16720 0.14100 1.00000 0.00710
B2 0.62630 0.04760 0.30730 1.00000 0.01510
O1 0.77290 0.06450 0.07800 1.00000 0.01300
O2 0.76080 0.28730 0.10440 1.00000 0.01400
O3 0.71860 0.15220 0.24850 1.00000 0.01740
O4 0.60260 0.45230 0.24290 1.00000 0.01720
O5 0.72360 0.04380 0.41290 1.00000 0.01390
O6 0.20990 0.29320 0.40350 1.00000 0.01300
H4 0.33000 0.61560 0.80250 1.00000 0.05000
H6 0.81500 0.75370 0.16440 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015408
