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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/95/1529599.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_1529599
loop_
_publ_author_name
'Battle, P.D.'
'Gibb, T.C.'
'Harrison, W.T.A.'
'Nixon, S.'
_publ_section_title
;
 The magnetic properties of the synthetic langbeinite K Ba Cr2 (P O4)3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              21
_journal_page_last               29
_journal_volume                  75
_journal_year                    1988
_chemical_formula_sum            'Ba Cr2 K O12 P3'
_chemical_name_systematic        'K Ba Cr2 (P O4)3'
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.789
_cell_length_b                   9.789
_cell_length_c                   9.789
_cell_volume                     938.026
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Battle_JSSCBI_1988_1627.cif
_cod_data_source_block           Ba1Cr2K1O12P3
_cod_original_cell_volume        938.0261
_cod_original_formula_sum        'Ba1 Cr2 K1 O12 P3'
_cod_database_code               1529599
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
z,x,y
-z+1/2,-x,y+1/2
z+1/2,-x+1/2,-y
-z,x+1/2,-y+1/2
y,z,x
y+1/2,-z+1/2,-x
-y,z+1/2,-x+1/2
-y+1/2,-z,x+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O4 O-2 0.5214 0.5513 0.2028 1 0.0
O1 O-2 0.6528 0.495 0.4237 1 0.0
Ba2 Ba+2 0.296 0.296 0.296 0.82 0.0
Ba1 Ba+2 0.0677 0.0677 0.0677 0.18 0.0
Cr1 Cr+3 0.5875 0.5875 0.5875 1 0.0
K2 K+1 0.296 0.296 0.296 0.18 0.0
P1 P+5 0.6258 0.4594 0.2739 1 0.0
O2 O-2 0.7616 0.4854 0.1975 1 0.0
O3 O-2 0.5784 0.3117 0.2594 1 0.0
Cr2 Cr+3 0.8527 0.8527 0.8527 1 0.0
K1 K+1 0.0677 0.0677 0.0677 0.82 0.0
