data_[Mn8Tl12Se16]
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 [C2/c]
_cell_length_a [14.3448]
_cell_length_b [10.8995]
_cell_length_c [6.8108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn2Tl3Se4]
_chemical_formula_sum '[Mn8 Tl12 Se16]'
_cell_volume [1064.6516]
_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  8  0.2085  0.3793  0.0787  1.0
  Tl  Tl1  8  0.1154  0.1327  0.4741  1.0
  Tl  Tl2  4  0.0000  0.3975  0.7500  1.0
  Se  Se3  8  0.1283  0.1818  0.9922  1.0
  Se  Se4  8  0.1676  0.4188  0.4264  1.0
]