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 [P2_1/c]
_cell_length_a [7.3521]
_cell_length_b [12.8425]
_cell_length_c [6.2315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlBSe3]
_chemical_formula_sum '[Tl4 B4 Se12]'
_cell_volume [534.1645]
_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  0.2407  0.0938  0.7349  1.0
  B  B1  4  0.3008  0.7291  0.8526  1.0
  Se  Se2  4  0.0445  0.6859  0.3076  1.0
  Se  Se3  4  0.1926  0.5921  0.6741  1.0
  Se  Se4  4  0.4726  0.6979  0.2051  1.0
]