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#$Date: 2015-10-09 22:29:08 +0200 (vie 09 de oct de 2015) $
#$Revision: 163155 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/57/1535706.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_1535706
loop_
_publ_author_name
'Hwang Seong-Ju'
'Iyer, R.G.'
'Kanatzidis, M.'
_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            'Ga1.2 Na1.24 Se4 Sn0.81'
_chemical_name_systematic        'Na1.24 (Ga1.2 Sn0.81) Se4'
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.73
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   13.308
_cell_length_b                   7.5935
_cell_length_c                   13.842
_cell_volume                     1226.595
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            HwangSeong-Ju_JSSCBI_2004_1598.cif
_cod_data_source_block           Ga1.2Na1.24Se4Sn0.81
_cod_original_cell_volume        1226.594
_cod_database_code               1535706
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
x+1/2,y+1/2,z
-x+1/2,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
Na3 Na+1 0.216 1.1846 0.0957 0.86 0.0
Na1 Na+1 0.6206 0.4331 0.4034 0.9 0.0
Sn1 Sn+4 0.2666 0.65692 0.27218 0.478 0.0
Sn3 Sn+4 0 0.685 0 0.187 0.0
Ga1 Ga+3 0.2666 0.65692 0.27218 0.522 0.0
Se1 Se-2 0.42105 0.60636 0.2264 1 0.0
Se5 Se-2 0.33411 0.75562 0.4631 1 0.0
Sn4 Sn+4 0.5 0.9349 0.5 0.283 0.0
Se3 Se-2 0.19467 0.35651 0.27372 1 0.0
Ga3 Ga+3 0 0.685 0 0.813 0.0
Se4 Se-2 0.4629 1.12096 0.34404 1 0.0
Ga4 Ga+3 0.5 0.9349 0.5 0.717 0.0
Se6 Se-2 0.3708 1.00608 0.03678 1 0.0
Sn2 Sn+4 0.49428 0.90689 0.22754 0.484 0.0
Se2 Se-2 0.11912 0.87101 0.15604 1 0.0
Na2 Na+1 0.61 0.48 0.477 0.1 0.0
Ga2 Ga+3 0.49428 0.90689 0.22754 0.516 0.0
