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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/46/1534694.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_1534694
loop_
_publ_author_name
'Grechkin, S.V.'
'Viting, B.N.'
'Lazoryak, B.I.'
'Arkhangel'skii, I.V.'
_publ_section_title
;
 Interaction of substituted fluoroapatites with phosphoric acid
;
_journal_name_full
'Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy'
_journal_page_first              1298
_journal_page_last               1301
_journal_volume                  27
_journal_year                    1991
_chemical_formula_sum            'Ba3 Ca2 F O12 P3'
_chemical_name_systematic        'Ca2 Ba3 (P O4)3 F'
_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_formula_units_Z            2
_cell_length_a                   9.845
_cell_length_b                   9.845
_cell_length_c                   7.359
_cell_volume                     617.705
_citation_journal_id_ASTM        IVNMAW
_cod_data_source_file            Grechkin_IVNMAW_1991_1163.cif
_cod_data_source_block           Ba3Ca2F1O12P3
_cod_original_cell_volume        617.7047
_cod_original_formula_sum        'Ba3 Ca2 F1 O12 P3'
_cod_database_code               1534694
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
P1 P+5 0.399 0.369 0.25 1 0.0
O1 O-2 0.3265 0.4832 0.25 1 0.0
F1 F-1 0 0 0.25 1 0.0
O2 O-2 0.5878 0.4665 0.25 1 0.0
Ca1 Ca+2 0.3333 0.6667 0.009 0.625 0.0
Ca2 Ca+2 0.221 0.971 0.25 0.25 0.0
Ba1 Ba+2 0.3333 0.6667 0.009 0.375 0.0
O3 O-2 0.3405 0.2561 0.069 1 0.0
Ba2 Ba+2 0.221 0.971 0.25 0.75 0.0
