#------------------------------------------------------------------------------
#$Date: 2015-07-11 23:02:10 +0300 (Sat, 11 Jul 2015) $
#$Revision: 146063 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/51/1525157.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_1525157
loop_
_publ_author_name
'Rijnsdorp, J.'
'Jellinek, F.'
_publ_section_title
;
 Preparation, crystal structure, and properties of the mixed-valence
 compound Nb3 Se5 Cl7
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              149
_journal_page_last               156
_journal_volume                  28
_journal_year                    1979
_chemical_formula_sum            'Cl7 Nb3 Se5'
_chemical_name_systematic        'Nb3 Se5 Cl7'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.27
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.599
_cell_length_b                   12.675
_cell_length_c                   8.051
_cell_volume                     744.396
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Rijnsdorp_JSSCBI_1979_421.cif
_cod_data_source_block           Cl7Nb3Se5
_cod_original_cell_volume        744.3956
_cod_database_code               1525157
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-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
Cl5 Cl 0.6094 0.3836 0.4596 1 0.0
Cl3 Cl 0.2892 0.25 0.125 1 0.0
Cl1 Cl 0.9455 0.25 0.8181 1 0.0
Se3 Se 0.4303 0.25 0.7631 1 0.0
Cl2 Cl 0.8238 0.25 0.1468 1 0.0
Nb1 Nb 0.0233 0.39 0.0608 1 0.0
Cl4 Cl 0.146 0.3818 0.4017 1 0.0
Se1 Se 0.185 0.4735 0.843 1 0.0
Nb2 Nb 0.4061 0.25 0.4777 1 0.0
Se2 Se 0.287 0.5303 0.1244 1 0.0
