data_[Tl4B4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.4999]
_cell_length_b [12.4565]
_cell_length_c [6.2394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [TlBSe3]
_chemical_formula_sum '[Tl4 B4 Se12]'
_cell_volume [521.9928]
_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  0.2788  0.1698  0.0186  1.0
  B  B1  4  0.2510  0.4775  0.4244  1.0
  Se  Se2  4  0.0070  0.0646  0.4799  1.0
  Se  Se3  4  0.0790  0.4492  0.0649  1.0
  Se  Se4  4  0.3631  0.3365  0.6107  1.0
]