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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/1/52/57/1525708.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_1525708
loop_
_publ_author_name
'Boyer-Candalen, C.'
'Meerschaut, A.'
'Palvadeau, P.'
_publ_section_title
;
 Crystal structure determination of the new compound Sm3 Nb O4 S3
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1593
_journal_page_last               1601
_journal_volume                  35
_journal_year                    2000
_chemical_formula_sum            'Nb O4 S3 Sm3'
_chemical_name_systematic        'Sm3 Nb O4 S3'
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.689
_cell_length_b                   7.663
_cell_length_c                   14.216
_cell_volume                     728.681
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Boyer-Candalen_MRBUAC_2000_297.cif
_cod_data_source_block           Nb1O4S3Sm3
_cod_original_sg_symbol_Hall     'P 2c -2n (-x,z,y)'
_cod_original_formula_sum        'Nb1 O4 S3 Sm3'
_cod_database_code               1525708
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x+1/2,y+1/2,z+1/2
x+1/2,y,-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
O3 O-2 0.8805 0.5236 0.6343 1 0.0
S1 S-2 0.4998 0.2424 0.72828 1 0.0
O4 O-2 0.1334 0.74 0.5723 1 0.0
S2 S-2 0.5477 0.7588 0.70223 1 0.0
O1 O-2 0.8556 0.7539 0.4389 1 0.0
Nb1 Nb+5 0.81932 0.73818 0.57321 1 0.0
O2 O-2 0.8749 -0.0322 0.6139 1 0.0
Sm1 Sm+3 0.77524 0.25 0.58221 1 0.0
Sm2 Sm+3 0.2184 -0.00609 0.65708 1 0.0
Sm3 Sm+3 0.22837 0.50561 0.6666 1 0.0
S3 S-2 0.4738 0.0256 0.49326 1 0.0
