#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/61/1536112.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_1536112
loop_
_publ_author_name
'Fenner, J.'
_publ_section_title
;
 Kristallstruktur des Zinnsulfidjodids
;
_journal_name_full               Naturwissenschaften
_journal_page_first              244
_journal_page_last               244
_journal_volume                  63
_journal_year                    1976
_chemical_formula_sum            'I2 S Sn2'
_chemical_name_systematic        'Sn2 S I2'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   17.475
_cell_length_b                   4.412
_cell_length_c                   25.39
_cell_volume                     1957.561
_citation_journal_id_ASTM        NATWAY
_cod_data_source_file            Fenner_NATWAY_1976_1535.cif
_cod_data_source_block           I2S1Sn2
_cod_original_formula_sum        'I2 S1 Sn2'
_cod_database_code               1536112
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
I1 I-1 0.4614 0.25 0.31868 1 0.0
Sn1 Sn+2 0.46818 0.75 0.43481 1 0.0
Sn3 Sn+2 0.33079 0.25 0.16333 1 0.0
S1 S-2 0.0516 0.25 0.037 1 0.0
I2 I-1 0.31809 0.25 0.45248 1 0.0
Sn4 Sn+2 0.01275 0.75 0.2777 1 0.0
Sn2 Sn+2 0.01507 0.25 0.43885 1 0.0
I4 I-1 0.37116 0.75 0.06228 1 0.0
S2 S-2 0.4824 0.25 0.1603 1 0.0
I6 I-1 0.13 0.75 0.4148 1 0.0
Sn5 Sn+2 0.31542 0.75 0.32005 1 0.0
S3 S-2 0.3623 0.75 0.2233 1 0.0
I3 I-1 0.15713 0.75 0.13628 1 0.0
Sn6 Sn+2 0.19723 0.25 0.05142 1 0.0
I5 I-1 0.20361 0.25 0.2803 1 0.0
