data_[Tl8As2Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [9.7516]
_cell_length_b [9.7516]
_cell_length_c [5.8842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [Tl4AsSe5]
_chemical_formula_sum '[Tl8 As2 Se10]'
_cell_volume [559.5509]
_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  8  0.0960  0.3050  0.5052  1.0
  As  As1  2  0.0000  0.0000  0.0347  1.0
  Se  Se2  8  0.0932  0.2747  0.0032  1.0
  Se  Se3  2  0.0000  0.0000  0.4420  1.0
]