data_[Mn4Tl4In4S12]
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
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6964]
_cell_length_b [3.8774]
_cell_length_c [14.0901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnTlInS3]
_chemical_formula_sum '[Mn4 Tl4 In4 S12]'
_cell_volume [584.3778]
_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  0.2441  0.7500  0.2051  1
  Tl  Tl1  4  0.2436  0.2500  0.9871  1
  In  In2  4  0.0056  0.7500  0.7487  1
  S  S3  4  0.0466  0.7500  0.1290  1
  S  S4  4  0.0596  0.2500  0.6278  1
  S  S5  4  0.2436  0.2500  0.3097  1
]