#------------------------------------------------------------------------------
#$Date: 2015-10-14 17:53:13 +0200 (Wed, 14 Oct 2015) $
#$Revision: 168920 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/10/72/2107233.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2107233
loop_
_publ_author_name
'de Boer, B.G.'
'Young, R.A.'
'Cagle, J.R.'
'Sakthivel, A.'
_publ_section_title
;
 Determination of the antimony substitution site in calcium fluorapatite
 from powder x-ray diffraction data
;
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              683
_journal_page_last               692
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'Ca5.14 F0.97 O12.246 P3 Sb0.092'
_chemical_name_systematic        'Ca5.14 Sb.092 (P O4.082)3 F.97'
_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                   9.375
_cell_length_b                   9.375
_cell_length_c                   6.8904
_cell_volume                     524.466
_citation_journal_id_ASTM        ASBSDK
_cod_data_source_file            deBoer_ASBSDK_1991_1612.cif
_cod_data_source_block           Ca5.14F0.97O12.246P3Sb0.092
_cod_original_cell_volume        524.4663
_cod_database_code               2107233
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
Ca1 Ca+2 0.3333 0.6667 0.0015 1.025 0.0
F1 F-1 0 0 0.25 0.9666 0.0
O1 O-2 0.3259 0.4849 0.25 1 0.0
O3 O-2 0.3437 0.2568 0.0677 1.041 0.0
O2 O-2 0.5876 0.4651 0.25 1 0.0
Ca2 Ca+2 0.2397 -0.0064 0.25 1.031 0.0
Sb1 Sb+3 0.2397 -0.0064 0.25 0.0323 0.0
P1 P+5 0.3996 0.3697 0.25 1 0.0
