#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/54/00/1540015.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_1540015
loop_
_publ_author_name
'von Schnering, H.G.'
_publ_section_title
;
 Die Kristallstruktur von Hg (Mo6 Cl8) Cl6
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              75
_journal_page_last               84
_journal_volume                  385
_journal_year                    1971
_chemical_formula_sum            'Cl14 Hg Mo6'
_chemical_name_systematic        'Hg (Mo6 Cl8) Cl6'
_space_group_IT_number           201
_symmetry_space_group_name_Hall  'P 2 2 3 -1n'
_symmetry_space_group_name_H-M   'P n -3 :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.706
_cell_length_b                   12.706
_cell_length_c                   12.706
_cell_volume                     2051.288
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            vonSchnering_ZAACAB_1971_1049.cif
_cod_data_source_block           Cl14Hg1Mo6
_cod_original_sg_symbol_Hall     '-P 2ab 2bc 3 (x-1/4,y-1/4,z-1/4)'
_cod_original_formula_sum        'Cl14 Hg1 Mo6'
_cod_database_code               1540015
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
z,x,y
-z,-x,y
z,-x,-y
-z,x,-y
y,z,x
y,-z,-x
-y,z,-x
-y,-z,x
-x+1/2,-y+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
-z+1/2,-x+1/2,-y+1/2
z+1/2,x+1/2,-y+1/2
-z+1/2,x+1/2,y+1/2
z+1/2,-x+1/2,y+1/2
-y+1/2,-z+1/2,-x+1/2
-y+1/2,z+1/2,x+1/2
y+1/2,-z+1/2,x+1/2
y+1/2,z+1/2,-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
Cl3 Cl-1 0.5765 0.1855 0.3304 1 0.0
Cl2 Cl-1 0.3749 0.0604 0.1769 1 0.0
Hg1 Hg+2 0.75 0.75 0.75 1 0.0
Mo1 Mo+2 0.389 0.2226 0.2842 1 0.0
Cl1 Cl-1 0.3877 0.3877 0.3877 1 0.0
