data_[Tl12Sb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5165]
_cell_length_b [13.3559]
_cell_length_c [8.4303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3SbSe3]
_chemical_formula_sum '[Tl12 Sb4 Se12]'
_cell_volume [1017.8796]
_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
[
  Tl  Tl0  4  0.0000  0.1673  0.5000  1.0
  Tl  Tl1  4  0.0000  0.1974  0.0000  1.0
  Tl  Tl2  4  0.1694  0.5000  0.6598  1.0
  Sb  Sb3  4  0.1716  0.5000  0.1418  1.0
  Se  Se4  8  0.1177  0.3559  0.3201  1.0
  Se  Se5  4  0.0364  0.0000  0.7769  1.0
]