data_[Mn4Tl4Se8]
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 [Cm]
_cell_length_a [12.6088]
_cell_length_b [5.3703]
_cell_length_c [7.3051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4296]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MnTlSe2]
_chemical_formula_sum '[Mn4 Tl4 Se8]'
_cell_volume [491.5380]
_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  0.0751  0.2488  0.8251  1.0
  Tl  Tl1  2  0.0718  0.5000  0.3091  1.0
  Tl  Tl2  2  0.2824  0.0000  0.5486  1.0
  Se  Se3  2  0.0052  0.0000  0.5791  1.0
  Se  Se4  2  0.1443  0.0000  0.0694  1.0
  Se  Se5  2  0.2141  0.5000  0.7465  1.0
  Se  Se6  2  0.4400  0.0000  0.9136  1.0
]