data_[Tl12Ga8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.5929]
_cell_length_b [10.7483]
_cell_length_c [6.5800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl3(GaSe2)2]
_chemical_formula_sum '[Tl12 Ga8 Se16]'
_cell_volume [1091.2549]
_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  8  0.0898  0.1582  0.4604  1.0
  Tl  Tl1  4  0.0000  0.4725  0.7500  1.0
  Ga  Ga2  8  0.2272  0.3836  0.0796  1.0
  Se  Se3  8  0.1294  0.2098  0.9514  1.0
  Se  Se4  8  0.2041  0.4072  0.4414  1.0
]