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#$Date: 2015-09-06 21:31:30 +0200 (dom 06 de sep de 2015) $
#$Revision: 155011 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/00/1530048.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_1530048
loop_
_publ_author_name
'Haeuseler, H.'
'Himmrich, M.'
'Cansiz, A.'
'Jung, M.'
_publ_section_title
;
 Materials with layered structures: crystal structure of Zn1.25 In2.5 S3
 Se2, a new polytype of Zn2 In2 S5 and the isotypic compounds Cd0.5 Ga2 In
 S5 and Hg0.8 Ga1.6 In1.2 S5
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              171
_journal_page_last               175
_journal_volume                  74
_journal_year                    1988
_chemical_formula_sum            'In2.46 S3.15 Se1.85 Zn1.24'
_chemical_name_systematic        'Zn1.24 In2.46 S3.15 Se1.85'
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.927
_cell_length_b                   3.927
_cell_length_c                   31.83
_cell_volume                     425.098
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Haeuseler_JSSCBI_1988_1626.cif
_cod_data_source_block           In2.46S3.15Se1.85Zn1.24
_cod_database_code               1530048
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,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
Se3 Se-2 0.3333 0.6667 0.745 0.37 0.0
Se2 Se-2 0.3333 0.6667 0.1588 0.37 0.0
Zn3 Zn+2 0.3333 0.6667 0.8199 0.84 0.0
S3 S-2 0.3333 0.6667 0.745 0.63 0.0
Se1 Se-2 0.3333 0.6667 0.9519 0.37 0.0
S2 S-2 0.3333 0.6667 0.1588 0.63 0.0
In2 In+3 0.3333 0.6667 0.0809 0.78 0.0
In1 In+3 0 0 0.2987 1 0.0
Zn2 Zn+2 0.3333 0.6667 0.4212 0.25 0.0
Se5 Se-2 0.3333 0.6667 0.5483 0.37 0.0
S1 S-2 0.3333 0.6667 0.9519 0.63 0.0
Se4 Se-2 0.3333 0.6667 0.344 0.37 0.0
S4 S-2 0.3333 0.6667 0.344 0.63 0.0
In3 In+3 0.3333 0.6667 0.4212 0.68 0.0
Zn1 Zn+2 0.3333 0.6667 0.0809 0.15 0.0
S5 S-2 0.3333 0.6667 0.5483 0.63 0.0
