#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005865.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_9005865
loop_
_publ_author_name
'Sugiyama, K.'
'Tokonami, M.'
_publ_section_title
;
 Structure and crystal chemistry of a dense polymorph of
 tricalcium phosphate Ca3(PO4)2: a host to accommodate
 large lithophile elements in the Earth's mantle
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              125
_journal_page_last               130
_journal_volume                  15
_journal_year                    1987
_chemical_formula_sum            'Ca3 O8 P2'
_chemical_name_mineral           Ca3(PO4)2
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.2487
_cell_length_b                   5.2487
_cell_length_c                   18.6735
_cell_volume                     445.512
_exptl_crystal_density_diffrn    3.468
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_6990'
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
_[local]_cod_chemical_formula_sum_orig 'Ca3 P2 O8'
_cod_database_code               9005865
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1 0.00000 0.00000 0.00000 0.01570
Ca2 0.00000 0.00000 0.20360 0.01317
P 0.00000 0.00000 0.40520 0.00899
O1 0.00000 0.00000 0.32350 0.01748
O2 -0.15910 0.15910 0.43270 0.01355
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
Ca1 0.01759 0.01759 0.01166 0.00879 0.00000 0.00000
Ca2 0.01361 0.01361 0.01237 0.00680 0.00000 0.00000
P 0.00785 0.00785 0.01113 0.00393 0.00000 0.00000
O1 0.02073 0.02073 0.01095 0.01036 0.00000 0.00000
O2 0.01507 0.01507 0.01714 0.01246 0.00000 0.00000