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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010996.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_1010996
_chemical_name_systematic          'Pentacalcium tris(phosphate) fluoride'
_chemical_name_mineral             'Fluorapatite'
_chemical_compound_source          'from Quebec Province, Canada'
_chemical_formula_structural       'Ca5 (P O4)3 F'
_chemical_formula_sum              'Ca5 F O12 P3'
_publ_section_title
;
The Crystal Structures of Some Natural and Synthetic Apatite-Like
Substances
;
loop_
_publ_author_name
  'Hendricks, S B'
  'Jefferson, M E'
  'Mosley, V M'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    81
_journal_year                      1932
_journal_page_first                352
_journal_page_last                 369
_cell_length_a                     9.37(1)
_cell_length_b                     9.37(1)
_cell_length_c                     6.88(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       523.1
_cell_formula_units_Z              2
_exptl_crystal_density_meas        3.19
_symmetry_space_group_name_H-M     'P 63/m'
_symmetry_Int_Tables_number        176
_symmetry_cell_setting             hexagonal
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_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  P5+    5.000
  O2-   -2.000
  F1-   -1.000
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
  Ca1   Ca2+   4 f 0.3333 0.6667 0. 1.  0 d
  Ca2   Ca2+   6 h 0.25 0. 0.25 1.  0 d
  P1    P5+    6 h 0.417 0.361 0.25 1.  0 d
  O1    O2-    6 h 0.3333 0.5 0.25 1.  0 d
  O2    O2-    6 h 0.6 0.467 0.25 1.  0 d
  O3    O2-   12 i 0.3333 0.25 0.063 1.  0 d
  F1    F1-    2 a 0. 0. 0.25 1.  0 d