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#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/35/4343596.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_4343596
loop_
_publ_author_name
'le Berre, F.'
'Hamard, C.'
'Pena, O.'
'Wojakowski, A.'
_publ_section_title
;
 Structural studies on single crystals of Chevrel phase selenides RE Mo6
 Se8 (RE= La, Ce, Pr, Nd, or Sm) at 298 K
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1100
_journal_page_last               1105
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'Mo6 Nd0.85 Se8'
_chemical_name_systematic        'Nd0.85 Mo6 Se8'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                88.85
_cell_angle_beta                 88.85
_cell_angle_gamma                88.85
_cell_formula_units_Z            1
_cell_length_a                   6.7286
_cell_length_b                   6.7286
_cell_length_c                   6.7286
_cell_volume                     304.449
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            leBerre_INOCAJ_2000_1115.cif
_cod_data_source_block           Mo6Nd0.85Se8
_cod_original_cell_volume        304.4494
_cod_original_sg_symbol_Hall     '-R 3 (-y+z,x+z,-x+y+z)'
_cod_database_code               4343596
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
-x,-y,-z
-z,-x,-y
-y,-z,-x
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
Nd1 Nd+3 0 0 0 0.847 0.0
Se2 Se-2 0.76071 0.76071 0.76071 1 0.0
Mo1 Mo+2 0.56031 0.2333 0.42264 1 0.0
Se1 Se-2 0.75331 0.37547 0.12132 1 0.0
