data_[Mn16Tl16S32]
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 [10.0415]
_cell_length_b [9.9926]
_cell_length_c [14.8188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7607]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnTlS2]
_chemical_formula_sum '[Mn16 Tl16 S32]'
_cell_volume [1469.5885]
_cell_formula_units_Z [16]
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  8  0.0973  0.2121  0.1762  1
  Mn  Mn1  8  0.1301  0.4398  0.3261  1
  Tl  Tl2  8  0.0694  0.2001  0.9106  1
  Tl  Tl3  8  0.2303  0.4167  0.6039  1
  S  S4  8  0.0351  0.3272  0.4207  1
  S  S5  8  0.2169  0.0769  0.1030  1
  S  S6  8  0.2442  0.1768  0.7460  1
  S  S7  4  0.0000  0.0688  0.2500  1
  S  S8  4  0.0000  0.4190  0.7500  1
]