#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/49/1534978.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_1534978
loop_
_publ_author_name
'Beck, J.'
'Neisel, U.'
_publ_section_title
;
 Polykationische Hg-Pnictid-Gerueste mit einer neuen Fuellungsvariante in
 den Strukturen von Hg3 As2 Tl Cl3 und Hg3 Sb2 Tl Br3
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              2016
_journal_page_last               2022
_journal_volume                  627
_journal_year                    2001
_chemical_formula_sum            'As2 Cl3 Hg3 Tl'
_chemical_name_systematic        '(Hg3 As2) Tl Cl3'
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.292
_cell_length_b                   12.341
_cell_length_c                   12.248
_cell_volume                     951.052
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Beck_ZAACAB_2001_3.cif
_cod_data_source_block           As2Cl3Hg3Tl1
_cod_original_cell_volume        951.0519
_cod_original_formula_sum        'As2 Cl3 Hg3 Tl1'
_cod_database_code               1534978
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y+1/2,-z
-x,y+1/2,-z+1/2
-x,-y,-z
x,y,-z-1/2
-x,y-1/2,z
x,-y-1/2,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
Hg2 Hg+2 0.4526 0.25 0 1 0.0
Tl1 Tl+1 0.0245 0.25108 0.25 1 0.0
Cl3 Cl-1 0.5487 0.2954 0.25 1 0.0
Hg4 Hg+2 0 0 0 1 0.0
Hg1 Hg+2 0.4458 0.02292 0.25 1 0.0
As1 As-2 0.3767 0.05569 0.04987 1 0.0
Cl2 Cl-1 0.1051 0.5029 0.25 1 0.0
Cl1 Cl-1 -0.1003 0.25 0 1 0.0
