data_[Nb4Tl4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [18.0557]
_cell_length_b [3.4523]
_cell_length_c [6.1144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NbTlS2]
_chemical_formula_sum '[Nb4 Tl4 S8]'
_cell_volume [360.7921]
_cell_formula_units_Z [4]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Nb  Nb0  2  0.2370  0.5000  0.1818  1.0
  Nb  Nb1  2  0.2413  0.0000  0.5882  1.0
  Tl  Tl2  2  0.0188  0.5000  0.8409  1.0
  Tl  Tl3  2  0.4509  0.5000  0.2829  1.0
  S  S4  2  0.1394  0.0000  0.2032  1.0
  S  S5  2  0.1641  0.5000  0.7316  1.0
  S  S6  2  0.3162  0.0000  0.0390  1.0
  S  S7  2  0.3395  0.5000  0.5729  1.0
]