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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/57/1535713.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_1535713
loop_
_publ_author_name
'Hwang Seong-Ju'
'Kanatzidis, M.'
'Iyer, R.G.'
_publ_section_title
;
 Quaternary selenostannates Na(2-x) Ga(2-x) Sn(1+x) Se6 and A Ga Sn Se4
 (A= K, Rb, and Cs) through rapid cooling of melts. Kinetics versus
 thermodynamics in the polymorphism of A Ga Sn Se4
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              3640
_journal_page_last               3649
_journal_volume                  177
_journal_year                    2004
_chemical_formula_sum            'Cs Ga1.048 Se4 Sn0.952'
_chemical_name_systematic        'Cs (Ga1.048 Sn0.952) Se4'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.6785
_cell_length_b                   12.655
_cell_length_c                   18.278
_cell_volume                     1776.099
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            HwangSeong-Ju_JSSCBI_2004_1600.cif
_cod_data_source_block           Cs1Ga1.048Se4Sn0.952
_cod_original_sg_symbol_Hall     '-P 2ac 2n (y,z,x)'
_cod_original_formula_sum        'Cs1 Ga1.048 Se4 Sn0.952'
_cod_database_code               1535713
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
x+1/2,-y,-z
-x,-y,-z
x,-y-1/2,z-1/2
x-1/2,y-1/2,-z-1/2
-x-1/2,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
Se6 Se-2 0.25 0.87668 0.05193 1 0.0
Se5 Se-2 0.25 0.6105 0.14196 1 0.0
Ga1 Ga+3 0.25 0.79996 0.17924 0.355 0.0
Se2 Se-2 0.25 0.63322 0.34388 1 0.0
Sn2 Sn+4 0.25 0.68703 0.01634 0.557 0.0
Ga3 Ga+3 -0.00465 0.74923 0.3474 0.649 0.0
Ga2 Ga+3 0.25 0.68703 0.01634 0.443 0.0
Sn1 Sn+4 0.25 0.79996 0.17924 0.645 0.0
Sn3 Sn+4 -0.00465 0.74923 0.3474 0.351 0.0
Se4 Se-2 -0.01794 0.86398 0.23889 1 0.0
Se1 Se-2 0.25 1.12531 0.15065 1 0.0
Cs2 Cs+1 -0.25 0.87843 0.05324 0.989 0.0
Cs1 Cs+1 0.25 0.43008 -0.15217 0.984 0.0
Se3 Se-2 0.01869 0.36762 0.04593 1 0.0
