data_[Tl2B2Te2Se8]
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
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5192]
_cell_length_b [6.7355]
_cell_length_c [8.9359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5112]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlBTeSe4]
_chemical_formula_sum '[Tl2 B2 Te2 Se8]'
_cell_volume [372.0729]
_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  2  0.2602  0.2500  0.0676  1
  B  B1  2  0.2191  0.7500  0.3243  1
  Te  Te2  2  0.2448  0.2500  0.5370  1
  Se  Se3  4  0.0111  0.5098  0.2777  1
  Se  Se4  2  0.4096  0.7500  0.5600  1
  Se  Se5  2  0.4193  0.7500  0.1862  1
]