data_[Mn2Tl2Se4]
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 [14.4855]
_cell_length_b [3.5656]
_cell_length_c [4.7610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4029]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MnTlSe2]
_chemical_formula_sum '[Mn2 Tl2 Se4]'
_cell_volume [245.8359]
_cell_formula_units_Z [2]
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  2  0.1834  0.5000  0.0014  1.0
  Tl  Tl1  2  0.4529  0.0000  0.5003  1.0
  Se  Se2  2  0.0660  0.0000  0.0093  1.0
  Se  Se3  2  0.2977  0.0000  0.9890  1.0
]