#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/76/9007630.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_9007630
loop_
_publ_author_name
'Hata, M.'
'Marumo, F.'
'Iwai, S.'
'Aoki, H.'
_publ_section_title
;
 Structure of barium chlorapatite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2382
_journal_page_last               2384
_journal_volume                  35
_journal_year                    1979
_chemical_formula_sum            'Ba5 Cl O12 P3'
_chemical_name_mineral           Alforsite
_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                   10.284
_cell_length_b                   10.284
_cell_length_c                   7.651
_cell_volume                     700.766
_exptl_crystal_density_diffrn    4.772
_[local]_cod_chemical_formula_sum_orig 'Ba5 P3 O12 Cl'
_cod_database_code               9007630
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_U_iso_or_equiv
Ba1 0.33333 0.66667 0.00070 0.00925
Ba2 0.24490 0.26060 0.25000 0.00874
P 0.40640 0.03460 0.25000 0.00633
O1 0.34320 -0.13740 0.25000 0.01583
O2 0.57900 0.11570 0.25000 0.01545
O3 0.35680 0.08580 0.08740 0.01558
Cl 0.00000 0.00000 0.00000 0.01229