#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/49/1534936.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_1534936
loop_
_publ_author_name
'Beck, J.'
'Hedderich, S.'
_publ_section_title
;
 Expanded polycationic mercury - chalcogen networks in the layered
 compounds Hg3 E2 (M X6) (E = S, Se; M = Zr, Hf; X = Cl, Br)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              12
_journal_page_last               16
_journal_volume                  172
_journal_year                    2003
_chemical_formula_sum            'Cl6 Hg3 S2 Zr'
_chemical_name_systematic        'Hg3 S2 (Zr Cl6)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.755
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9083
_cell_length_b                   7.3497
_cell_length_c                   6.6218
_cell_volume                     627.930
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Beck_JSSCBI_2003_635.cif
_cod_data_source_block           Cl6Hg3S2Zr1
_cod_original_cell_volume        627.9296
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_original_formula_sum        'Cl6 Hg3 S2 Zr1'
_cod_database_code               1534936
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
-x,-y,-z
x-1/2,-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
Cl3 Cl-1 0.3296 0.5506 0.6462 1 0.0
S1 S-2 0.1685 0.5404 0.1572 1 0.0
Zr1 Zr+4 0.5 0.5 0.5 1 0.0
Cl1 Cl-1 0.4406 0.6449 0.18 1 0.0
Hg2 Hg+2 0.26166 0.29713 0.00958 1 0.0
Cl2 Cl-1 0.5654 0.7917 0.6306 1 0.0
Hg1 Hg+2 0 0.5 0 1 0.0
