data_[Mn4Tl4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.3401]
_cell_length_b [11.1391]
_cell_length_c [5.2344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnTlS2]
_chemical_formula_sum '[Mn4 Tl4 S8]'
_cell_volume [394.6371]
_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
[
  Mn  Mn0  4  0.0000  0.0021  0.2500  1.0
  Tl  Tl1  4  0.0000  0.3599  0.7500  1.0
  S  S2  8  0.1828  0.1108  0.6029  1.0
]