data_[Mn8Tl4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.6360]
_cell_length_b [3.8580]
_cell_length_c [10.3210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mn2TlSe3]
_chemical_formula_sum '[Mn8 Tl4 Se12]'
_cell_volume [582.7806]
_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  0.0153  0.7500  0.0957  1
  Mn  Mn1  4  0.0192  0.2500  0.3501  1
  Tl  Tl2  4  0.2372  0.2500  0.0520  1
  Se  Se3  4  0.0859  0.7500  0.8713  1
  Se  Se4  4  0.0870  0.2500  0.5734  1
  Se  Se5  4  0.1280  0.7500  0.2693  1
]