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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/9/00/42/9004214.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_9004214
loop_
_publ_author_name
'Wise, M. A.'
'Hawthorne, F. C.'
'Cerny, P.'
_publ_section_title
;
 Crystal structure of Ca-rich beusite from the Yellowknife pegmatite field,
 Northwest Territories
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              141
_journal_page_last               146
_journal_volume                  28
_journal_year                    1990
_chemical_compound_source
'Yellowknife pegmatite field, Northwest Territories, Canada'
_chemical_formula_sum            'Ca1.18 Fe0.9 Mn0.92 O8 P2'
_chemical_name_mineral           Beusite
_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                 99.31
_cell_angle_gamma                90
_cell_length_a                   8.797
_cell_length_b                   11.758
_cell_length_c                   6.170
_cell_formula_units_Z            4
_cell_volume                     629.788
_database_code_amcsd             0005239
_exptl_crystal_density_diffrn    3.565
_cod_original_formula_sum        'Ca1.18 Fe.9 Mn.92 P2 O8'
_cod_database_code               9004214
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
Ca1 0.94950 0.12423 0.82670 1.00000 0.01100
Fe2 0.71181 0.07841 0.32680 0.90000 0.01310
Ca2 0.71181 0.07841 0.32680 0.10000 0.01310
Mn3 0.35820 0.19006 0.13340 0.92000 0.01130
Ca3 0.35820 0.19006 0.13340 0.08000 0.01130
P1 0.09290 0.13340 0.39640 1.00000 0.00840
P2 0.59940 0.08990 0.80700 1.00000 0.00840
O1 0.08320 0.07070 0.17910 1.00000 0.01200
O2 0.47040 0.17480 0.83160 1.00000 0.01200
O3 0.93610 0.18560 0.42810 1.00000 0.01200
O4 0.68550 0.12830 0.62240 1.00000 0.01300
O5 0.20610 0.23320 0.38410 1.00000 0.01400
O6 0.72410 0.09230 0.01330 1.00000 0.01400
O7 0.14590 0.05870 0.59710 1.00000 0.01200
O8 0.53340 -0.03160 0.76340 1.00000 0.01200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005239
