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#$Date: 2023-11-11 15:25:56 +0200 (Sat, 11 Nov 2023) $
#$Revision: 287548 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/69/9006952.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9006952
loop_
_publ_author_name
'Comodi P'
'Liu Y'
'Zanazzi P F'
'Montagnoli M'
_publ_section_title
;
 Structural and vibrational behaviour of fluorapatite with pressure.
 Part 1: in situ single-crystal X-ray diffraction investigation
 Sample: P = .0001 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              219
_journal_page_last               224
_journal_paper_doi               10.1007/s002690100154
_journal_volume                  28
_journal_year                    2001
_chemical_formula_sum            'Ca5 F O12 P3'
_chemical_name_mineral           Fluorapatite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.375
_cell_length_b                   9.375
_cell_length_c                   6.887
_cell_volume                     524.208
_diffrn_ambient_pressure         100
_cod_original_formula_sum        'Ca5 P3 O12 F'
_cod_database_code               9006952
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1 0.66667 0.33333 0.00110 0.01300
Ca2 -0.00721 0.24154 0.25000 0.01260
P 0.36853 0.39785 0.25000 0.00960
O1 0.48440 0.32670 0.25000 0.01370
O2 0.46660 0.58730 0.25000 0.01630
O3 0.25720 0.34160 0.07050 0.01880
F 0.00000 0.00000 0.25000 0.02660
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008534
2 AMCSD 0008537
loop_
_[local]_alternative_name_id
_[local]_alternative_name_type
_[local]_alternative_name_source
_[local]_alternative_name_source_id
_[local]_alternative_name_value
1 mineral AMCSD 0008534 "Fluorapatite"
2 mineral AMCSD 0008537 "Apatite-(CaF)"
_amcsd_database_code 0008534
