#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011091.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_9011091
loop_
_publ_author_name
'Sudarsanan, K.'
'Young, R. A.'
_publ_section_title
;
 Significant precision in crystal structural details: Holly Springs
 hydroxyapatite
 Locality: Holly Springs, Cherokee County, Georgia, USA
 Sample: X-23-4
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1534
_journal_page_last               1543
_journal_volume                  25
_journal_year                    1969
_chemical_formula_sum            'Ca5 H O13 P3'
_chemical_name_mineral           Hydroxylapatite
_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                   9.424
_cell_length_b                   9.424
_cell_length_c                   6.879
_cell_volume                     529.086
_exptl_crystal_density_diffrn    3.153
_[local]_cod_chemical_formula_sum_orig 'Ca5 P3 O13 H'
_cod_database_code               9011091
_amcsd_database_code             AMCSD#0009282
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
CaI 0.01046 0.01046 0.00432 0.00523 0.00000 0.00000
CaII 0.00709 0.00776 0.00671 0.00337 0.00000 0.00000
P 0.00641 0.00574 0.00599 0.00337 0.00000 0.00000
OI 0.01316 0.01012 0.01295 0.00911 0.00000 0.00000
OII 0.00675 0.00877 0.02301 0.00304 0.00000 0.00000
OIII 0.03104 0.01417 0.01175 0.01518 -0.01166 -0.00768
Oh 0.00844 0.00844 0.02445 0.00422 0.00000 0.00000
H 0.04353 0.04353 0.02493 0.02177 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
CaI 0.33333 0.66667 0.00150 1.00000
CaII 0.24680 0.99340 0.25000 1.00000
P 0.39870 0.36850 0.25000 1.00000
OI 0.32840 0.48480 0.25000 1.00000
OII 0.58730 0.46510 0.25000 1.00000
OIII 0.34370 0.25790 0.07020 1.00000
O-h 0.00000 0.00000 0.19500 0.50000
H 0.00000 0.00000 0.06080 0.50000