data_[Mn4Tl4Cu4S12]
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
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.5903]
_cell_length_b [3.5605]
_cell_length_c [10.5537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnTlCuS3]
_chemical_formula_sum '[Mn4 Tl4 Cu4 S12]'
_cell_volume [473.0984]
_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  0.0422  0.7500  0.3647  1
  Tl  Tl1  4  0.1507  0.2500  0.0090  1
  Cu  Cu2  4  0.1988  0.7500  0.7529  1
  S  S3  4  0.0256  0.7500  0.7609  1
  S  S4  4  0.1051  0.2500  0.4958  1
  S  S5  4  0.1968  0.7500  0.2471  1
]