data_[Ti8Mn8Tl16S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  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 [Fddd]
_cell_length_a [5.8607]
_cell_length_b [13.2281]
_cell_length_c [22.6508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [TiMn(TlS2)2]
_chemical_formula_sum '[Ti8 Mn8 Tl16 S32]'
_cell_volume [1756.0279]
_cell_formula_units_Z [8]
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
[
  Ti  Ti0  8  0.0000  0.0000  0.0000  1
  Mn  Mn1  8  0.0000  0.0000  0.5000  1
  Tl  Tl2  16  0.0000  0.0000  0.1774  1
  S  S3  32  0.0138  0.1526  0.3058  1
]