data_[Tl10In4Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8907]
_cell_length_b [4.4344]
_cell_length_c [12.5104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2371]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl5In2Se5]
_chemical_formula_sum '[Tl10 In4 Se10]'
_cell_volume [788.9734]
_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
[
  Tl  Tl0  4  0.1584  0.5000  0.0592  1.0
  Tl  Tl1  4  0.2447  0.0000  0.6397  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  In  In3  4  0.0335  0.0000  0.7918  1.0
  Se  Se4  4  0.1148  0.0000  0.3870  1.0
  Se  Se5  4  0.1436  0.5000  0.7970  1.0
  Se  Se6  2  0.0000  0.0000  0.0000  1.0
]