data_[Tl6Ga2Se6]
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 [P6_3/mmc]
_cell_length_a [9.2295]
_cell_length_b [9.2295]
_cell_length_c [6.7982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Tl3GaSe3]
_chemical_formula_sum '[Tl6 Ga2 Se6]'
_cell_volume [501.5121]
_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  6  0.2036  0.4071  0.2500  1.0
  Ga  Ga1  2  0.3333  0.6667  0.7500  1.0
  Se  Se2  6  0.1859  0.3718  0.7500  1.0
]