#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/19/1541974.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_1541974
loop_
_publ_author_name
'Hawes, L.L.'
_publ_section_title
;
 A semi-bonded compound in series Sn I4 S8
;
_journal_name_full               'Nature (London)'
_journal_page_first              766
_journal_page_last               767
_journal_volume                  196
_journal_year                    1962
_chemical_formula_sum            'I4 S16 Sn'
_chemical_name_systematic        '(Sn I4) (S8)2'
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.83
_cell_length_b                   21.76
_cell_length_c                   11.41
_cell_volume                     5171.706
_citation_journal_id_ASTM        NATUAS
_cod_data_source_file            Hawes_NATUAS_1962_1653.cif
_cod_data_source_block           I4S16Sn1
_cod_original_formula_sum        'I4 S16 Sn1'
_cod_database_code               1541974
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x+1/4,y+1/4,z+1/4
x+3/4,-y+3/4,z+1/4
x,y+1/2,z+1/2
-x,-y+1/2,z+1/2
-x+1/4,y+3/4,z+3/4
x+3/4,-y+5/4,z+3/4
x+1/2,y,z+1/2
-x+1/2,-y,z+1/2
-x+3/4,y+1/4,z+3/4
x+5/4,-y+3/4,z+3/4
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z
-x+3/4,y+3/4,z+1/4
x+5/4,-y+5/4,z+1/4
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
S3 S 0.041 0.1 0.41 1 0.0
I1 I-1 0 0.093 -0.125 1 0.0
S2 S 0.18 0 0.41 1 0.0
S4 S 0.18 0.041 0.53 1 0.0
S1 S 0.09 0 0.34 1 0.0
S6 S 0.18 0 0.655 1 0.0
S7 S 0.041 0.1 0.655 1 0.0
S8 S 0.09 0 0.71 1 0.0
I2 I-1 0.098 0 0.125 1 0.0
S5 S 0.013 0.09 0.53 1 0.0
Sn1 Sn+4 0 0 0 1 0.0
