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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/1/52/77/1527787.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_1527787
loop_
_publ_author_name
'Meerschaut, A.'
'Palvadeau, P.'
'Rouxel, J.'
_publ_section_title
;
 Preparation et structure cristalline de I0.33 Nb Se4 (I4 Nb12 Se48)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              21
_journal_page_last               27
_journal_volume                  20
_journal_year                    1977
_chemical_formula_sum            'I0.33 Nb Se4'
_chemical_name_systematic        'Nb Se4 I0.33'
_space_group_IT_number           128
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   9.489
_cell_length_b                   9.489
_cell_length_c                   19.13
_cell_volume                     1722.487
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Meerschaut_JSSCBI_1977_574.cif
_cod_data_source_block           I0.33Nb1Se4
_cod_original_formula_sum        'I0.33 Nb1 Se4'
_cod_database_code               1527787
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x-1/2,y-1/2,z-1/2
-y-1/2,-x-1/2,z-1/2
x-1/2,-y-1/2,z-1/2
y-1/2,x-1/2,z-1/2
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
Nb2 Nb 0 0.5 0.25 1 0.0
I1 I 0 0 0.6297 1 0.0
Nb1 Nb 0 0.5 0.42 1 0.0
Se2 Se 0.391 0.8 0 1 0.0
Se3 Se 0.1265 0.6851 0.3394 1 0.0
Se1 Se 0.2754 0.018 0 1 0.0
Se4 Se 0.7844 0.5476 0.3283 1 0.0
