data_global
_amcsd_formula_title 'CoNb3S6'
loop_
_publ_author_name
'Anzenhofer K'
'van den Berg J M'
'Cossee P'
'Helle J N'
_journal_name_full 'Journal of Physics and Chemistry of Solids'
_journal_volume 31 
_journal_year 1970
_journal_page_first 1057
_journal_page_last 1067
_publ_section_title
;
 The crystal structures and magnetic susceptibilities of MnNb3S6, FeNb3S6,
 CoNb3S6 and NiNb3S6
;
_database_code_amcsd 0013198
_chemical_formula_sum 'Co.95 Nb3 S6'
_cell_length_a 5.768
_cell_length_b 5.768
_cell_length_c 11.886
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 342.466
_exptl_crystal_density_diffrn      5.112
_symmetry_space_group_name_H-M 'P 63 2 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,x-y,1/2-z'
  'x-y,x,1/2+z'
  'y,x,-z'
  '-y,x-y,z'
  '-x+y,y,1/2-z'
  '-x,-y,1/2+z'
  '-x,-x+y,-z'
  '-x+y,-x,z'
  '-y,-x,1/2-z'
  'y,-x+y,1/2+z'
  'x-y,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co   0.33333   0.66667   0.25000   0.95000
NbII   0.00000   0.00000   0.00000   1.00000
NbI   0.33333   0.66667  -0.00130   1.00000
S   0.33256   0.00075   0.36780   1.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co 0.01871 0.01871 0.00573 0.00935 0.00000 0.00000
NbII 0.00346 0.00346 0.00573 0.00173 0.00000 0.00000
NbI 0.00331 0.00331 0.00308 0.00166 0.00000 0.00000