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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/30/1533075.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_1533075
loop_
_publ_author_name
'Sainz-Diaz, C.I.'
'Villacampa, A.'
'Otalora, F.'
_publ_section_title
;
 Crystallographic properties of the calcium phosphate mineral, brushite,
 by means of first principles calculations
;
_journal_name_full               'American Mineralogist'
_journal_page_first              307
_journal_page_last               313
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Ca H5 O6 P'
_chemical_name_systematic        'Ca (H P O4) (H2 O)2'
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.2
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.41
_cell_length_b                   15.18
_cell_length_c                   5.86
_cell_volume                     497.740
_citation_journal_id_ASTM        AMMIAY
_cod_data_source_file            Sainz-Diaz_AMMIAY_2004_1203.cif
_cod_data_source_block           H5Ca1O6P1
_cod_original_cell_volume        497.7404
_cod_original_formula_sum        'H5 Ca1 O6 P1'
_cod_database_code               1533075
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z+1/2
x+1/2,y+1/2,z
x+1/2,-y+1/2,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
H1 H+1 0.71 0.327 0.866 1 0.0
O4 O-2 0.109 0.253 0.152 1 0.0
O1 O-2 0.789 0.367 0.026 1 0.0
P1 P+5 0.013 0.322 0.265 1 0.0
O2 O-2 -0.078 0.282 0.432 1 0.0
O3 O-2 0.199 0.393 0.397 1 0.0
O5 O-2 0.257 0.427 0.881 1 0.0
H5 H+1 0.89 0.432 0.645 1 0.0
H2 H+1 0.25 0.492 0.891 1 0.0
O6 O-2 0.727 0.447 0.509 1 0.0
Ca1 Ca+2 0.493 0.327 0.25 1 0.0
H3 H+1 0.253 0.412 0.712 1 0.0
H4 H+1 0.722 0.512 0.498 1 0.0
