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#$Date: 2015-10-14 17:28:53 +0300 (Wed, 14 Oct 2015) $
#$Revision: 168651 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/96/1539667.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_1539667
loop_
_publ_author_name
'Cao, H.'
'Dalley, N.K.'
'Boerio-Goates, J.'
_publ_section_title
;
 Calorimetric and structural studies of langbeinite-type Tl2 Cd2 (S O4)3
;
_journal_name_full               Ferroelectrics
_journal_page_first              45
_journal_page_last               56
_journal_volume                  146
_journal_year                    1993
_chemical_formula_sum            'Cd2 O12 S3 Tl2'
_chemical_name_systematic        'Tl2 Cd2 (S 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                   10.3745
_cell_length_b                   10.3745
_cell_length_c                   10.3745
_cell_volume                     1116.610
_citation_journal_id_ASTM        FEROA8
_cod_data_source_file            Cao_FEROA8_1993_1688.cif
_cod_data_source_block           Cd2O12S3Tl2
_cod_original_cell_volume        1116.61
_cod_database_code               1539667
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
S1 S+6 0.223 0.3755 0.013 1 0.0
O3 O-2 0.2364 0.4962 0.9379 1 0.0
Tl1 Tl+1 0.818 0.818 0.818 1 0.0
O4 O-2 0.25 0.4016 0.1502 1 0.0
O1 O-2 0.314 0.278 0.9627 1 0.0
Tl2 Tl+1 0.0521 0.0521 0.0521 1 0.0
Cd1 Cd+2 0.3322 0.3322 0.3322 1 0.0
Cd2 Cd+2 0.5896 0.5896 0.5896 1 0.0
O2 O-2 0.0894 0.3264 0.9994 1 0.0
