#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$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
;
_journal_name_full               'American Mineralogist'
_journal_page_first              666
_journal_page_last               675
_journal_paper_doi               10.2138/am.2009.3120
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        Synthetic
_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_formula_units_Z            2
_cell_length_a                   9.7156
_cell_length_b                   9.7156
_cell_length_c                   6.9857
_cell_volume                     571.057
_database_code_amcsd             0004930
_exptl_crystal_density_diffrn    3.688
_cod_original_formula_sum        'Ca5 As3 O13 H'
_cod_database_code               9013633
loop_
_space_group_symop_operation_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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.33333 0.66667 0.00267 1.00000 0.01610 Ca 0
Ca2 0.24746 0.99831 0.25000 1.00000 0.01610 Ca 0
As 0.39816 0.37008 0.25000 1.00000 0.01610 As 0
O1 0.31975 0.49033 0.25000 1.00000 0.01610 O 0
O2 0.59742 0.46823 0.25000 1.00000 0.01610 O 0
O3 0.33588 0.24509 0.05623 1.00000 0.01610 O 0
O-H4 0.00000 0.00000 0.19190 0.50000 0.01610 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:54:29+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004930
