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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/1/53/34/1533418.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_1533418
loop_
_publ_author_name
'Glaser, J.'
_publ_section_title
;
 Crystal and Molecular Structure of Thallium(III) Bromide Tetrahydrate and
 Thallium(III) Chloride Tetrahydrate, a Redetermination
;
_journal_name_full
'Acta Chemica Scandinavica, Series A: (28,1974-)'
_journal_page_first              789
_journal_page_last               794
_journal_volume                  33
_journal_year                    1979
_chemical_formula_sum            'Br3 H8 O4 Tl'
_chemical_name_systematic        'Tl Br3 (H2 O)4'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2ac'
_symmetry_space_group_name_H-M   'P c m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.71
_cell_length_b                   11.006
_cell_length_c                   12.753
_cell_volume                     941.812
_citation_journal_id_ASTM        ACAPCT
_cod_data_source_file            Glaser_ACAPCT_1979_309.cif
_cod_data_source_block           H8Br3O4Tl1
_cod_original_cell_volume        941.8124
_cod_original_sg_symbol_Hall     '-P 2ac 2n (z,y,-x)'
_cod_original_formula_sum        'H8 Br3 O4 Tl1'
_cod_database_code               1533418
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,-z+1/2
-x+1/2,-y+1/2,z+1/2
-x,y+1/2,-z
-x,-y,-z
-x-1/2,y,z-1/2
x-1/2,y-1/2,-z-1/2
x,-y-1/2,z
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
Tl1 Tl+3 0.8232 0.25 0.2411 1 0.0
Br2 Br-1 0.917 0.4496 0.3222 1 0.0
O3 O-2 0.358 0.086 0.471 1 0.0
O2 O-2 0.477 0.25 0.317 1 0.0
O1 O-2 0.167 0.25 0.148 1 0.0
Br1 Br-1 0.6697 0.25 0.0619 1 0.0
