#------------------------------------------------------------------------------
#$Date: 2015-09-04 16:53:57 +0200 (vie 04 de sep de 2015) $
#$Revision: 154008 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/95/1529559.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_1529559
loop_
_publ_author_name
'Anderson, J.B.'
'Kostiner, E.'
_publ_section_title
;
 The crystal structure of cobalt-substituted calcium chlorapatite
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              343
_journal_page_last               349
_journal_volume                  66
_journal_year                    1987
_chemical_formula_sum            'Ca4.01 Cl0.89 Co0.99 O12 P3'
_chemical_name_systematic        'Co0.99 Ca4.01 Cl0.89 (P O4)3'
_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                   9.625
_cell_length_b                   9.625
_cell_length_c                   6.747
_cell_volume                     541.306
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Anderson_JSSCBI_1987_1382.cif
_cod_data_source_block           Ca4.01Cl0.89Co0.99O12P3
_cod_database_code               1529559
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 0.0038 1 0.0
Ca2 Ca+2 -0.0043 0.2573 0.25 0.67 0.0
O1 O-2 0.343 0.4921 0.25 1 0.0
Cl1 Cl-1 0 0 0.437 0.395 0.0
O2 O-2 0.5916 0.4651 0.25 1 0.0
Cl2 Cl-1 0 0 0.25 0.1 0.0
P1 P+5 0.4066 0.3743 0.25 1 0.0
Co1 Co+1 -0.0043 0.2573 0.25 0.33 0.0
O3 O-2 0.3527 0.2662 0.0673 1 0.0
