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#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005003.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_1005003
loop_
_publ_author_name
'Li, J'
'Badding, M E'
'DiSalvo, F J'
_publ_section_title
;
New layered ternary niobium tellurides: synthesis, structure and
properties of NbMTe~2~ (M=Fe, Co)
;
_journal_coden_ASTM              INOCAJ
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1050
_journal_page_last               1054
_journal_paper_doi               10.1021/ic00032a024
_journal_volume                  31
_journal_year                    1992
_chemical_formula_structural     'Nb Co Te2'
_chemical_formula_sum            'Co Nb Te2'
_chemical_name_systematic        'Niobium(II) cobalt telluride'
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.840(1)
_cell_length_b                   14.431(2)
_cell_length_c                   6.237(1)
_cell_volume                     705.6
_refine_ls_R_factor_all          0.029
_cod_database_code               1005003
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2-y,1/2+z
x,1/2+y,1/2-z
-x,-y,-z
-x,y,z
-x,1/2+y,1/2-z
-x,1/2-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,-y,1/2+z
1/2+x,y,1/2-z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,y,1/2-z
1/2-x,-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Nb1 0.013(1) 0. 0. 0.021(1) 0.006(1) 0.017(1)
Co1 0.012(1) 0. 0. 0.016(1) .000(1) 0.016(1)
Te1 0.013(1) 0. -0.003(1) 0.015(1) 0. 0.020(1)
Te2 0.025(1) 0. 0. 0.021(1) 0.006(1) 0.017(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb2+ 8 d 0.2968(1) 0.5 0. 1. 0 d
Co1 Co2+ 8 f 0. 0.4413(1) 0.1473(1) 1. 0 d
Te1 Te2- 8 e 0.25 0.3393(1) 0.25 1. 0 d
Te2 Te2- 8 f 0.5 0.6127(1) 0.2518(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb2+ 2.000
Co2+ 2.000
Te2- -2.000