#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (jue 27 de sep de 2018) $
#$Revision: 211196 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/13/1531321.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_1531321
loop_
_publ_author_name
'Ehm, L.'
'Knorr, K.'
'Vogel, S.'
'Schmid-Beurmann, P.'
'Depmeier, W.'
_publ_section_title
;
 X-ray powder diffraction and (57)Fe Mossbauer spectroscopy study on
 Fe0.47 Nb S2
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              30
_journal_page_last               34
_journal_volume                  339
_journal_year                    2002
_chemical_formula_sum            'Fe0.47 Nb S2'
_space_group_IT_number           182
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.7905
_cell_length_b                   5.7905
_cell_length_c                   12.3891
_cell_volume                     359.751
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Ehm_JALCEU_2002_501.cif
_cod_data_source_block           Fe0.47Nb1S2
_cod_original_cell_volume        359.7514
_cod_original_formula_sum        'Fe0.47 Nb1 S2'
_cod_database_code               1531321
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z+1/2
x-y,-y,-z
x,x-y,-z+1/2
y,x,-z
-x+y,y,-z+1/2
-x,-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
Nb1 Nb+3 0 0 0 1 0.0
Fe2 Fe+2 0.3333 0.6667 0.25 0.39 0.0
Fe1 Fe+2 0 0 0.25 0.43 0.0
Fe3 Fe+2 0.6667 0.3333 0.25 0.59 0.0
S1 S-2 0.335 0.005 0.1279 1 0.0
Nb2 Nb+3 0.3333 0.6667 0.0028 1 0.0
