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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/9/01/35/9013558.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_9013558
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
 Note: ThSrClAP
;
_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_compound_source        Synthetic
_chemical_formula_structural     Sr5(PO4)3Cl
_chemical_formula_sum            'Cl O12 P3 Sr4.94 Th0.06'
_chemical_name_mineral           Apatite-(SrCl)
_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                   9.8562
_cell_length_b                   9.8562
_cell_length_c                   7.2095
_cell_formula_units_Z            2
_cell_volume                     606.534
_database_code_amcsd             0004847
_exptl_crystal_density_diffrn    4.200
_cod_original_formula_sum        '(Sr4.94 Th.06) P3 O12 Cl'
_cod_database_code               9013558
loop_
_space_group_symop_operation_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_occupancy
_atom_site_U_iso_or_equiv
Sr1 0.66667 0.33333 0.00078 0.98500 0.01130
Th1 0.66667 0.33333 0.00078 0.01500 0.01130
Sr2 0.26043 0.01125 0.25000 0.99000 0.01080
Th2 0.26043 0.01125 0.25000 0.01000 0.01080
P 0.37108 0.40395 0.25000 1.00000 0.00770
O1 0.48110 0.33490 0.25000 1.00000 0.01350
O2 0.46620 0.58470 0.25000 1.00000 0.01740
O3 0.26650 0.35400 0.07680 1.00000 0.02080
Cl 0.00000 0.00000 0.00000 1.00000 0.02470
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004847
