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#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011242.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_1011242
loop_
_publ_author_name
'Hendricks, S B'
'Jefferson, M E'
'Mosley, V M'
_publ_section_title
;
The Crystal Structures of Some Natural and Synthetic Apatite-Like
Substances
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              352
_journal_page_last               369
_journal_volume                  81
_journal_year                    1932
_chemical_compound_source        synthetic
_chemical_formula_structural     'Ca5 (P O4)3 (O H)'
_chemical_formula_sum            'Ca5 H O13 P3'
_chemical_name_mineral           Hydroxylapatite
_chemical_name_systematic        'Pentacalcium tris(phosphate) hydroxide'
_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                   9.40(3)
_cell_length_b                   9.40(3)
_cell_length_c                   6.93(3)
_cell_volume                     530.3
_exptl_crystal_density_meas      3.08
_cod_original_formula_sum        'H Ca5 O13 P3'
_cod_database_code               1011242
_cod_depositor_comments
;
 Removing dummy H atoms since the hydrogen atoms they represent are already
 marked using the _atom_site_attached_hydrogens data item.

 Antanas Vaitkus,
 2017-09-11
;
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
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 0.333 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 0.063 1. 0 d
O4 O2- 2 a 0. 0. 0.25 1. 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
P5+ 5.000
O2- -2.000