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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/9/00/42/9004267.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_9004267
loop_
_publ_author_name
'Grice, J. D.'
'Roberts, A. C.'
_publ_section_title
;Harrisonite, a well-ordered silico-phosphate with a layered crystal
 structure. Ca(Fe,Mg)6(SiO4)2(PO4)2 Locality: Arcedeckne Island, Artic Canada
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              781
_journal_page_last               785
_journal_volume                  31
_journal_year                    1993
_chemical_compound_source        'Arcedeckne Island, Artic Canada'
_chemical_formula_sum            'Ca Fe5.28 Mg0.72 O16 P2 Si2'
_chemical_name_mineral           Harrisonite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.248
_cell_length_b                   6.248
_cell_length_c                   26.802
_cell_formula_units_Z            3
_cell_volume                     906.108
_database_code_amcsd             0005340
_exptl_crystal_density_diffrn    3.994
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ca (Fe5.28 Mg.72) Si2 P2 O16'
_cod_database_code               9004267
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,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-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
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-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
Ca 0.00000 0.00000 0.00000 1.00000 0.01130
Fe 0.49690 0.99380 0.09500 0.88000 0.00780
Mg 0.49690 0.99380 0.09500 0.12000 0.00780
Si 0.00000 0.00000 0.86230 1.00000 0.00580
P 0.00000 0.00000 0.68020 1.00000 0.00620
O1 0.00000 0.00000 0.19880 1.00000 0.00900
O2 0.00000 0.00000 0.62240 1.00000 0.00800
O3 0.14290 0.28580 0.11830 1.00000 0.00920
O4 0.79790 0.59580 0.03620 1.00000 0.01040
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005340
