#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017714.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_9017714
loop_
_publ_author_name
'Hawthorne, F. C.'
'Wise, M. A.'
'Cerny, P.'
'Abdu, Y. A.'
'Ball, N. A.'
'Pieczka, A.'
'Wlodek, A.'
_publ_section_title
;
 Beusite-(Ca), ideally CaMn22+(PO4)2, a new graftonite-group mineral from the Yellowknife
 pegmatite field, Northwest Territories, Canada: Description and crystal structure
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1323
_journal_page_last               1332
_journal_volume                  82
_journal_year                    2018
_chemical_compound_source
'Yellowknife pegmatite field, Northwest Territories, Canada'
_chemical_formula_sum            'Ca0.94 Fe0.92 Mn1.14 O8 P2'
_chemical_name_mineral           Beusite-(Ca)
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.23
_cell_angle_gamma                90
_cell_length_a                   8.799
_cell_length_b                   11.724
_cell_length_c                   6.170
_cell_formula_units_Z            4
_cell_volume                     628.253
_database_code_amcsd             0020882
_exptl_crystal_density_diffrn    3.612
_cod_data_source_file            inputs/fixed/downloads/18/18621.cif
_cod_data_source_block           18621
_cod_original_formula_sum        'Ca.94 Mn1.14 Fe.92 P2 O8'
_cod_database_code               9017714
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
CaM1 0.94894 0.12351 0.82833 0.94000 0.01288
Mn2+M1 0.94894 0.12351 0.82833 0.06000 0.01288
Fe2+M2 0.71246 0.07833 0.32707 0.79000 0.01370
Mn2+M2 0.71246 0.07833 0.32707 0.21000 0.01370
Fe2+M3 0.35905 0.19028 0.13246 0.13000 0.01182
Mn2+M3 0.35905 0.19028 0.13246 0.87000 0.01182
P1 0.09269 0.13378 0.39637 1.00000 0.00804
P2 0.60018 0.08968 0.80755 1.00000 0.00780
O1 0.08211 0.07072 0.17752 1.00000 0.01284
O2 0.47152 0.17524 0.83172 1.00000 0.01230
O3 0.93707 0.18677 0.42698 1.00000 0.01399
O4 0.68584 0.12832 0.62280 1.00000 0.01166
O5 0.20745 0.23269 0.38288 1.00000 0.01460
O6 0.72454 0.09121 0.01365 1.00000 0.01148
O7 0.14462 0.05912 0.59685 1.00000 0.01334
O8 0.53394 -0.03234 0.76444 1.00000 0.01110
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020882
