data_global
_chemical_name 'MnNb3S6'
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
;
_chemical_formula_sum 'Mn.98 Nb3 S6'
_cell_length_a 5.782
_cell_length_b 5.782
_cell_length_c 12.629
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 365.642
_symmetry_space_group_name_H-M 'P 63 2 2'
loop_
_symmetry_equiv_pos_as_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
Mn   0.33333   0.66667   0.25000   0.98000
NbII   0.00000   0.00000   0.00000   1.00000
NbI   0.33333   0.66667   0.99940   1.00000
S   0.33299   0.00394   0.37601   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
Mn 0.01435 0.01435 0.00566 0.00718 0.00000 0.00000
NbII 0.00813 0.00813 0.01212 0.00406 0.00000 0.00000
NbI 0.00788 0.00788 0.00646 0.00394 0.00000 0.00000

