#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/06/1010647.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_1010647
loop_
_publ_author_name
'Bale, W F'
_publ_section_title
;
A comparative Roentgen-ray diffraction study of several natural
apatites and the apatite-like constituent of bone and tooth
substance
;
_journal_coden_ASTM              AJROAM
_journal_name_full               'American Journal of Roentgenology'
_journal_page_first              735
_journal_page_last               747
_journal_volume                  43
_journal_year                    1940
_chemical_formula_structural     'Ca5 F (P O4)3'
_chemical_formula_sum            'Ca5 F O12 P3'
_chemical_name_systematic        'Pentacalcium fluoride tris(phosphate)'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_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                   9.37(2)
_cell_length_b                   9.37
_cell_length_c                   6.88(2)
_cell_volume                     523.1
_cod_database_code               1010647
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
F1 F1- 2 a 0. 0. 0.25 1. 0 d
Ca1 Ca2+ 4 f 0.3333 0.6667 0. 1. 0 d
Ca2 Ca2+ 6 h 0.237 -0.015 0.25 1. 0 d
P1 P5+ 6 h 0.416 0.361 0.25 1. 0 d
O1 O2- 6 h 0.333 0.5 0.25 1. 0 d
O2 O2- 6 h 0.6 0.467 0.25 1. 0 d
O3 O2- 12 i 0.333 0.25 0.062 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
F1- -1.000
Ca2+ 2.000
P5+ 5.000
O2- -2.000
