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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/36/9013632.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_9013632
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: As80
 Locality: synthetic
;
_journal_name_full               'American Mineralogist'
_journal_page_first              666
_journal_page_last               675
_journal_volume                  94
_journal_year                    2009
_chemical_formula_sum            'As2.405 Ca5 H O13 P0.595'
_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                   9.6758
_cell_length_b                   9.6758
_cell_length_c                   6.9732
_cell_volume                     565.375
_exptl_crystal_density_diffrn    3.571
_[local]_cod_chemical_formula_sum_orig 'Ca5 (As2.405 P.595) O13 H'
_cod_database_code               9013632
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 0.00330 1.00000 0.00969
Ca2 0.24625 0.99780 0.25000 1.00000 0.00969
As 0.39681 0.36909 0.25000 0.80150 0.00969
P 0.39681 0.36909 0.25000 0.19850 0.00969
O1 0.31603 0.48819 0.25000 1.00000 0.00969
O2 0.59366 0.46606 0.25000 1.00000 0.00969
O3 0.33941 0.25085 0.05944 1.00000 0.00969
O-H4 0.00000 0.00000 0.69710 0.50000 0.00969
_journal_paper_doi 10.2138/am.2009.3120