data_[Tl2V8Fe2S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  V  1.6300  1.3500  0.7775
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4861]
_cell_length_b [3.3039]
_cell_length_c [8.5107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7997]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlV4FeS8]
_chemical_formula_sum '[Tl2 V8 Fe2 S16]'
_cell_volume [473.1120]
_cell_formula_units_Z [2]
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
[
  Tl  Tl0  2  0.0000  0.5000  0.0000  1.0
  V  V1  4  0.1465  0.5000  0.5029  1.0
  V  V2  4  0.2117  0.5000  0.8595  1.0
  Fe  Fe3  2  0.0000  0.0000  0.5000  1.0
  S  S4  4  0.0683  0.5000  0.6697  1.0
  S  S5  4  0.0813  0.0000  0.3262  1.0
  S  S6  4  0.1586  0.0000  0.9924  1.0
  S  S7  4  0.2415  0.0000  0.6633  1.0
]