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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004489.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_9004489
loop_
_publ_author_name
'Schindler, M.'
'Hawthorne, F. C.'
_publ_section_title
;The crystal structure of trembathite, (Mg1.55Fe1.43Mn0.02)B7O13Cl, a mineral
 of the boracite group: An example of the insertion of a cluster into a
 three-dimensional net
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1195
_journal_page_last               1201
_journal_volume                  36
_journal_year                    1998
_chemical_formula_sum            'B7 Cl Fe1.44 Mg1.56 O13'
_chemical_name_mineral           Trembathite
_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                   8.588
_cell_length_b                   8.588
_cell_length_c                   21.050
_cell_formula_units_Z            6
_cell_volume                     1344.519
_database_code_amcsd             0005564
_exptl_crystal_density_diffrn    3.242
_cod_original_cell_volume        1344.518
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        '(Mg1.56 Fe1.44) B7 O13 Cl'
_cod_database_code               9004489
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
Mg 0.70150 0.85010 0.00000 0.52000 ?
Fe 0.70150 0.85010 0.00000 0.48000 ?
B1 0.10100 -0.10200 0.14480 1.00000 0.00800
B2 -0.16900 0.16900 0.08840 1.00000 ?
B3 0.66667 0.33333 0.10690 1.00000 ?
O1 0.00000 0.00000 0.16200 1.00000 ?
O2 0.74630 0.64120 0.02740 1.00000 ?
O3 0.63830 0.04330 -0.03060 1.00000 ?
O4 0.77660 0.97610 0.08480 1.00000 ?
O5 0.49340 0.66600 -0.05620 1.00000 ?
Cl 0.00000 0.00000 -0.06260 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005564
