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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/36/9013633.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9013633
loop_
_publ_author_name
'Lee, Y. J.'
'Stephens, P. W.'
'Tang, Y.'
'Li, W.'
'Phillips, B. L.'
'Parise, J. B.'
'Reeder, R. J.'
_publ_section_title
;
 Arsenate substitution in hydroxylapatite: Structural characterization of the
 Ca5(PxAs1-xO4)3OH solid solution
 Sample: As100
 Locality: synthetic
;
_journal_name_full               'American Mineralogist'
_journal_page_first              666
_journal_page_last               675
_journal_volume                  94
_journal_year                    2009
_chemical_formula_sum            'As3 Ca5 H O13'
_chemical_name_mineral           Johnbaumite
_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_length_a                   9.7156
_cell_length_b                   9.7156
_cell_length_c                   6.9857
_cell_volume                     571.057
_exptl_crystal_density_diffrn    3.688
_[local]_cod_chemical_formula_sum_orig 'Ca5 As3 O13 H'
_cod_database_code               9013633
_amcsd_database_code             AMCSD#0004929
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca1 0.33333 0.66667 0.00267 1.00000 0.01610
Ca2 0.24746 0.99831 0.25000 1.00000 0.01610
As 0.39816 0.37008 0.25000 1.00000 0.01610
O1 0.31975 0.49033 0.25000 1.00000 0.01610
O2 0.59742 0.46823 0.25000 1.00000 0.01610
O3 0.33588 0.24509 0.05623 1.00000 0.01610
O-H4 0.00000 0.00000 0.19190 0.50000 0.01610