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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/1/52/27/1522780.cif $
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#
# 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_1522780
loop_
_publ_author_name
'Rijnsdorp, J.'
'de Lange, G.J.'
'Wiegers, G.A.'
_publ_section_title
;
 Preparation, structures, and properties of niobium chalcogenide halides,
 Nb X2 Y2 (X= S, Se; Y= Cl, Br, I)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              365
_journal_page_last               373
_journal_volume                  30
_journal_year                    1979
_chemical_formula_sum            'Cl2 Nb Se2'
_chemical_name_systematic        'Nb Se2 Cl2'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.93
_cell_angle_beta                 111.35
_cell_angle_gamma                119.01
_cell_formula_units_Z            2
_cell_length_a                   6.35
_cell_length_b                   6.538
_cell_length_c                   7.261
_cell_volume                     236.804
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Rijnsdorp_JSSCBI_1979_1051.cif
_cod_data_source_block           Cl2Nb1Se2
_cod_original_cell_volume        236.8038
_cod_original_formula_sum        'Cl2 Nb1 Se2'
_cod_database_code               1522780
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-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
Cl1 Cl-1 0.5747 0.3522 0.2157 1 0.0
Se2 Se-1 0.9165 0.1049 0.6679 1 0.0
Cl2 Cl-1 0.1603 0.5113 0.2164 1 0.0
Se1 Se-1 0.2673 0.0465 0.8542 1 0.0
Nb1 Nb+4 0.129 0.2601 0.9997 1 0.0
