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#$Date: 2015-07-11 22:04:15 +0200 (Sat 11 de Jul de 2015) $
#$Revision: 146072 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/51/1525164.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_1525164
loop_
_publ_author_name
'Roesky, R.'
'Meerschaut, A.'
'van der Lee, A.'
'Rouxel, J.'
_publ_section_title
;
 Structural study of a niobium-lanthanum sulfide compound [(Nb1-x Lax S)
 Nb S2, x~0.3; the first 'self-misfit'compound]
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1149
_journal_page_last               1155
_journal_volume                  29
_journal_year                    1994
_chemical_formula_sum            'La2.1108 Nb9.8488 S11.96'
_chemical_name_systematic        'La2.111 Nb9.849 S23.92'
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.995
_cell_length_b                   5.8265
_cell_length_c                   23.817
_cell_volume                     1387.004
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Roesky_MRBUAC_1994_65.cif
_cod_data_source_block           La2.1108Nb9.8488S11.96
_cod_database_code               1525164
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+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
La1 La 0 0.9902 0 0.1765 0.0
Nb1 Nb 0 0.9902 0 0.8235 0.0
La2 La 0.5 0.4832 0 0.1765 0.0
Nb4 Nb 0.034 0.035 0.1831 0.0988 0.0
Nb3 Nb 0.906 0.997 0.1696 0.3376 0.0
S3 S 0.75 0.998 0.2932 0.3 0.0
S5 S 0.047 0.001 0.28 0.57 0.0
La4 La 0.034 0.035 0.1831 0.0212 0.0
La5 La 0.096 0.0119 0.1691 0.0812 0.0
Nb5 Nb 0.096 0.0119 0.1691 0.3788 0.0
S2 S 0.507 0.819 0.0653 1 0.0
La3 La 0.906 0.997 0.1696 0.0723 0.0
Nb2 Nb 0.5 0.4832 0 0.8235 0.0
S1 S 0.996 0.319 0.0651 1 0.0
S4 S 0.09 0.999 0.295 0.12 0.0
