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#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/65/1536594.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_1536594
loop_
_publ_author_name
'Kienle, L.'
'Duppel, V.'
'Deiseroth, H.J.'
'Simon, A.'
_publ_section_title
;
 Ordnungsvarianten in ternaeren Chalkogeniden mit aufgefuellter
 beta-Manganstruktur
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              443
_journal_page_last               453
_journal_volume                  629
_journal_year                    2003
_chemical_formula_sum            'Ga5 In Na2 Se10'
_chemical_name_systematic        'Na2 (In Ga5 Se10)'
_space_group_IT_number           155
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.742
_cell_length_b                   13.742
_cell_length_c                   16.61
_cell_volume                     2716.440
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Kienle_ZAACAB_2003_869.cif
_cod_data_source_block           Ga5In1Na2Se10
_cod_original_cell_volume        2716.44
_cod_original_formula_sum        'Ga5 In1 Na2 Se10'
_cod_database_code               1536594
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+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
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
Se4 Se-2 0 0 0.17075 1 0.0
Se5 Se-2 0.09824 -0.20276 0.22637 1 0.0
Se1 Se-2 0 -0.1806 0 1 0.0
Se3 Se-2 -0.24584 -0.3333 0.1667 1 0.0
Na2 Na+1 -0.2586 -0.2586 0 1 0.0
Ga2 Ga+3 -0.0737 -0.1902 0.2347 0.69 0.0
Se2 Se-2 0.26708 -0.20834 0.04396 1 0.0
In1 In+3 -0.0806 -0.1889 0.2356 0.31 0.0
Na1 Na+1 0.3333 -0.3333 0.1667 1.01 0.0
Ga1 Ga+3 0.08253 -0.25954 0.08467 1 0.0
