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#$Date: 2018-06-10 15:40:54 +0300 (Sun, 10 Jun 2018) $
#$Revision: 208255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/51/1535174.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_1535174
loop_
_publ_author_name
'Meerschaut, A.'
'Rabu, P.'
'Monceau, P.'
'Rouxel, J.'
'Smontara, A.'
_publ_section_title
;
 Structural investigation of (La S)1.14 Nb S2 and resistivity measurements
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              855
_journal_page_last               861
_journal_volume                  25
_journal_year                    1990
_chemical_formula_sum            'La1.14 Nb S3.14'
_chemical_name_systematic        '(La S)1.14 (Nb S2)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           37
_space_group_name_Hall           'B -2b -2b'
_space_group_name_H-M_alt        'B b 2 b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            28
_cell_length_a                   23.216
_cell_length_b                   5.806
_cell_length_c                   23.031
_cell_volume                     3104.397
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Meerschaut_MRBUAC_1990_1777.cif
_cod_data_source_block           La1.14Nb1S3.14
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-11
;
_cod_original_formula_sum        'La1.14 Nb1 S3.14'
_cod_database_code               1535174
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 x,y+1/2,-z
4 -x,y+1/2,z
5 x+1/2,y,z+1/2
6 -x+1/2,y,-z+1/2
7 x+1/2,y+1/2,-z+1/2
8 -x+1/2,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
Nb2 Nb+2 0.1102 0.5002 0.2503 1 0.0
La4 La+3 0.4378 0.4157 0.4233 1 0.0
S10 S-2 0.1778 0.668 0.1849 1 0.0
Nb3 Nb+2 0.1852 0.0029 0.2502 1 0.0
S9 S-2 0.1721 -0.33 0.3216 1 0.0
S2 S-2 0.1809 -0.087 0.4485 1 0.0
S7 S-2 0.1053 0.17 0.3231 1 0.0
S1 S-2 0.0552 0.42 0.452 1 0.0
La1 La+3 0.061 -0.066 0.4247 1 0.0
Nb1 Nb+2 0.0379 -0.0008 0.251 1 0.0
S3 S-2 0.3063 0.431 0.451 1 0.0
S11 S-2 0.2451 0.167 0.3181 1 0.0
Nb4 Nb+2 0.25 0.5 0.25 1 0.0
S5 S-2 0.0291 0.668 0.3145 1 0.0
S4 S-2 0.4352 -0.075 0.4489 1 0.0
S6 S-2 0.0457 -0.327 0.182 1 0.0
La3 La+3 0.3112 -0.0614 0.424 1 0.0
S8 S-2 0.115 0.175 0.187 1 0.0
La2 La+3 0.18 0.41 0.4255 1 0.0
