data_[Mn8Tl4S12]
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/m]
_cell_length_a [22.0294]
_cell_length_b [3.7538]
_cell_length_c [7.1687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn2TlS3]
_chemical_formula_sum '[Mn8 Tl4 S12]'
_cell_volume [578.7634]
_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  0.0609  0.0000  0.0493  1.0
  Mn  Mn1  4  0.2223  0.5000  0.0796  1.0
  Tl  Tl2  4  0.0882  0.5000  0.5349  1.0
  S  S3  4  0.0050  0.0000  0.7508  1.0
  S  S4  4  0.1232  0.5000  0.1216  1.0
  S  S5  4  0.2346  0.5000  0.7825  1.0
]