data_[Tl1B1Se3]
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 [P1]
_cell_length_a [4.1190]
_cell_length_b [6.8718]
_cell_length_c [18.1943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [99.6487]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlBSe3]
_chemical_formula_sum '[Tl1 B1 Se3]'
_cell_volume [507.7090]
_cell_formula_units_Z [1]
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  1  0.8941  0.1682  0.4922  1
  B  B1  1  0.3597  0.0336  0.4614  1
  Se  Se2  1  0.2179  0.4433  0.5984  1
  Se  Se3  1  0.2883  0.7823  0.4229  1
  Se  Se4  1  0.6627  0.5759  0.5251  1
]