#------------------------------------------------------------------------------
#$Date: 2016-12-05 11:18:03 +0200 (Mon, 05 Dec 2016) $
#$Revision: 188886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/47/1544726.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1544726
loop_
_publ_author_name
'Sugiyama, K.'
'Tokonami, M.'
_publ_section_title
;
 The crystal structure refinements of the strontium and barium
 orthophosphates
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              141
_journal_page_last               146
_journal_volume                  15
_journal_year                    1990
_chemical_formula_sum            'Ba3 O8 P2'
_chemical_name_common            Ba3(PO4)2
_chemical_name_mineral           Ba3(PO4)2
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_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_formula_units_Z            3
_cell_length_a                   5.6038(7)
_cell_length_b                   5.6038(7)
_cell_length_c                   21.000(5)
_cell_volume                     571.10(17)
_cod_data_source_file            Ba3PO42.cif
_cod_data_source_block           Ba3(PO4)2
_cod_depositor_comments
'Atoms in M sites are Ba, not Sr. I corrected them.'
_cod_original_formula_sum        'Ba3 P2 O8'
_cod_database_code               1544726
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-y, x-y, z'
'y, -x+y, -z'
'-x+y, -x, z'
'x-y, x, -z'
'y, x, -z'
'-y, -x, z'
'x-y, -y, -z'
'-x+y, y, z'
'-x, -x+y, -z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-x+2/3, -y+1/3, -z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-x+1/3, -y+2/3, -z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
P 1.0 0.000000 0.000000 0.40750(10) Biso 0.61 P
M1 1.0 0.000000 0.000000 0.000000 Biso 0.83 Ba
M2 1.0 0.000000 0.000000 0.20860(2) Biso 0.66 Ba
O1 1.0 0.000000 0.000000 0.3341(3) Biso 1.09 O
O2 1.0 -0.1502(4) 0.1502(4) 0.4324(2) Biso 0.85 O
