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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$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_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_volume                     906.108
_exptl_crystal_density_diffrn    3.994
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
_[local]_cod_chemical_formula_sum_orig 'Ca (Fe5.28 Mg.72) Si2 P2 O16'
_cod_database_code               9004267
loop_
_symmetry_equiv_pos_as_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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.00660 0.00660 0.02060 0.00330 0.00000 0.00000
Fe 0.00650 0.00700 0.01010 0.00350 0.00010 -0.00020
Mg 0.00650 0.00700 0.01010 0.00350 0.00010 -0.00020
Si 0.00560 0.00560 0.00620 0.00280 0.00000 0.00000
P 0.00660 0.00660 0.00540 0.00330 0.00000 0.00000
O1 0.00900 0.00900 0.00700 0.00480 0.00000 0.00000
O2 0.00900 0.00900 0.00800 0.00430 0.00000 0.00000
O3 0.00800 0.01200 0.01200 0.00380 0.00110 0.00200
O4 0.01300 0.00800 0.00800 0.00430 0.00020 0.00000
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