#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/35/9013550.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_9013550
loop_
_publ_author_name
'Luo, Y.'
'Hughes, J. M.'
'Rakovan, J.'
'Pan, Y.'
_publ_section_title
;
 Site preference of U and Th in Cl, F, and Sr apatites
 Locality: synthetic
 Note: ThFAP
;
_journal_name_full               'American Mineralogist'
_journal_page_first              345
_journal_page_last               351
_journal_paper_doi               10.2138/am.2009.3026
_journal_volume                  94
_journal_year                    2009
_chemical_formula_structural     Ca5(PO4)3F
_chemical_formula_sum            'Ca4.961 F O12 P3 Th0.039'
_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                   6.883
_cell_formula_units_Z            2
_cell_volume                     523.903
_exptl_crystal_density_diffrn    3.244
_cod_original_formula_sum        'Ca4.961 Th.039 P3 O12 F'
_cod_database_code               9013550
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_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
Ca1 0.01230 0.01230 0.00750 0.00610 0.00000 0.00000
Ca2 0.01150 0.00920 0.00890 0.00540 0.00000 0.00000
Th2 0.01150 0.00920 0.00890 0.00540 0.00000 0.00000
P 0.00740 0.00660 0.00750 0.00380 0.00000 0.00000
O1 0.01440 0.01090 0.01260 0.00900 0.00000 0.00000
O2 0.00750 0.00980 0.02070 0.00320 0.00000 0.00000
O3 0.02460 0.01380 0.01110 0.01210 0.00710 0.00420
F 0.01190 0.01190 0.04220 0.00000 0.00000 0.00600
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
Ca1 0.66667 0.33333 0.00107 0.99900 0.01070
Ca2 0.75984 0.00764 0.25000 0.98700 0.00970
Th2 0.75984 0.00764 0.25000 0.01300 0.00970
P 0.60179 0.63095 0.25000 1.00000 0.00700
O1 0.67430 0.51573 0.25000 1.00000 0.01150
O2 0.41194 0.53296 0.25000 1.00000 0.01320
O3 0.65868 0.74320 0.07044 1.00000 0.01540
F 0.00000 0.00000 0.25000 1.00000 0.02200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004839
2 AMCSD 0004844
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 0004839 "Fluorapatite"
2 mineral AMCSD 0004844 "Apatite-(CaF)"
_amcsd_database_code 0004839
