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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/1/52/85/1528585.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_1528585
loop_
_publ_author_name
'Horyn, R.'
'Lukaszewicz, K.'
_publ_section_title
;
 Refinement of the Crystal Structure of Ca Cs2 O4
;
_journal_name_full
;
Bulletin de l'Academie Polonaise des Sciences, Serie des Sciences Chimiques
;
_journal_page_first              499
_journal_page_last               504
_journal_volume                  14
_journal_year                    1966
_chemical_formula_sum            'Ca O4 Sc2'
_chemical_name_systematic        'Ca Sc2 O4'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.453
_cell_length_b                   11.123
_cell_length_c                   3.141
_cell_volume                     330.263
_citation_journal_id_ASTM        BAPCAQ
_cod_data_source_file            Horyn_BAPCAQ_1966_347.cif
_cod_data_source_block           Ca1O4Sc2
_cod_original_cell_volume        330.2627
_cod_original_sg_symbol_Hall     '-P 2ac 2n (-x,z,y)'
_cod_original_formula_sum        'Ca1 O4 Sc2'
_cod_database_code               1528585
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,-z+1/2
-x,-y,z+1/2
-x,-y,-z
x-1/2,-y-1/2,z
-x-1/2,y-1/2,z-1/2
x,y,-z-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
Sc2 Sc+3 0.4323 0.612 0.25 1 0.0
O3 O-2 0.5175 0.7852 0.25 1 0.0
O4 O-2 0.4217 0.4228 0.25 1 0.0
Sc1 Sc+3 0.4191 0.1067 0.25 1 0.0
O1 O-2 0.2061 0.1702 0.25 1 0.0
O2 O-2 0.1208 0.4767 0.25 1 0.0
Ca1 Ca+2 0.7556 0.6527 0.25 1 0.0
