#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/39/9013991.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_9013991
loop_
_publ_author_name
'Klevtsova, R. F.'
_publ_section_title
;
 The crystal structure of strontium-apatite
;
_journal_name_full               'Journal of Structural Chemistry'
_journal_page_first              318
_journal_page_last               320
_journal_volume                  5
_journal_year                    1964
_chemical_formula_structural     (Sr,Ca)5(PO4)3(OH,F)
_chemical_formula_sum            'Ca2 F O12 P3 Sr3'
_chemical_name_mineral           Fluorstrophite
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.63
_cell_length_b                   9.63
_cell_length_c                   7.22
_cell_volume                     579.856
_database_code_amcsd             0014055
_exptl_crystal_density_diffrn    3.705
_cod_original_formula_sum        'Sr3 Ca2 P3 O12 F'
_cod_database_code               9013991
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,x,1/2+z
-y,x-y,z
-x,-y,1/2+z
-x+y,-x,z
y,-x+y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr1 0.33333 0.66667 0.50000 1.00000
Ca1 0.33333 0.66667 0.00000 1.00000
SrA2 0.28900 0.25500 0.25000 0.66667
CaA2 0.28900 0.25500 0.25000 0.33333
P 0.37100 0.39900 0.74000 1.00000
O1 0.49200 0.34200 0.73000 1.00000
O2 0.47200 0.59000 0.78000 1.00000
O3 0.25900 0.32900 0.91000 1.00000
O4 0.26000 0.38500 0.57000 1.00000
F 0.00000 0.00000 0.06000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014055