#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/21/9012137.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_9012137
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 = 0.29 Mg
;
_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            'Ca9.5 Mg 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                   10.337
_cell_length_b                   10.337
_cell_length_c                   37.068
_cell_formula_units_Z            6
_cell_volume                     3430.195
_database_code_amcsd             0013352
_exptl_crystal_density_diffrn    3.107
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ca9.5 Mg P7 O28'
_cod_database_code               9012137
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 -0.27300 -0.14200 0.16650 1.00000
Ca2 -0.38400 -0.17690 -0.03480 1.00000
Ca3 -0.27380 -0.14800 0.05950 1.00000
CaM4 0.00000 0.00000 -0.07800 0.50000
MgM5 0.00000 0.00000 -0.26520 1.00000
P1 0.00000 0.00000 0.00000 1.00000
P2 -0.31330 -0.13890 -0.13100 1.00000
P3 -0.34390 -0.15140 -0.23470 1.00000
O1 -0.26060 -0.08200 -0.09240 1.00000
O2 -0.24300 -0.22870 -0.14500 1.00000
O3 -0.27660 -0.00020 -0.15370 1.00000
O4 -0.48570 -0.24040 -0.13330 1.00000
O5 -0.39640 -0.04340 -0.22220 1.00000
O6 -0.42000 -0.30040 -0.21450 1.00000
O7 -0.17410 -0.07670 -0.22790 1.00000
O8 -0.37890 -0.18210 -0.27480 1.00000
O9 0.00470 -0.13780 -0.01350 1.00000
O10 0.00000 0.00000 0.04140 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013352
