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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/21/9012136.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_9012136
loop_
_publ_author_name
'Schroeder, L. W.'
'Dickens, B.'
'Brown, W. E.'
_publ_section_title
;
 Crystallographic studies of the role of Mg as a stabilizing impurity in
 beta-Ca3(PO4)2. II. Refinement of Mg-containing beta-Ca3(PO4)2
 Sample: x = 0.11 Mg
 Note: changed sign of O3(y) to match bond distances
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              253
_journal_page_last               262
_journal_paper_doi               10.1016/0022-4596(77)90002-0
_journal_volume                  22
_journal_year                    1977
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca10.115 Mg0.385 O28 P7'
_chemical_name_mineral           Whitlockite
_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                   10.401
_cell_length_b                   10.401
_cell_length_c                   37.316
_cell_formula_units_Z            6
_cell_volume                     3496.036
_database_code_amcsd             0013351
_exptl_crystal_density_diffrn    3.077
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ca10.115 Mg.385 P7 O28'
_cod_database_code               9012136
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
Ca1 -0.27490 -0.14230 0.16660 1.00000
Ca2 -0.38330 -0.17720 -0.03390 1.00000
Ca3 -0.27370 -0.14830 0.06040 1.00000
CaM4 0.00000 0.00000 -0.08040 0.30500
MgM4 0.00000 0.00000 -0.08040 0.19500
CaM5 0.00000 0.00000 -0.26530 0.81000
MgM5 0.00000 0.00000 -0.26530 0.19000
P1 0.00000 0.00000 0.00000 1.00000
P2 -0.31240 -0.13790 -0.13120 1.00000
P3 -0.34570 -0.15290 -0.23340 1.00000
O1 -0.26730 -0.08630 -0.09220 1.00000
O2 -0.23830 -0.22400 -0.14450 1.00000
O3 -0.27450 0.00380 -0.15250 1.00000
O4 -0.48170 -0.23940 -0.13560 1.00000
O5 -0.39970 -0.04680 -0.22110 1.00000
O6 -0.42270 -0.30380 -0.21460 1.00000
O7 -0.17870 -0.07860 -0.22510 1.00000
O8 -0.37480 -0.17850 -0.27360 1.00000
O9 0.00610 -0.13630 -0.01280 1.00000
O10 0.00000 0.00000 0.04070 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013351
