data_[Tl4Ga4Se8]
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/m]
_cell_length_a [17.1156]
_cell_length_b [3.9673]
_cell_length_c [7.3777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlGaSe2]
_chemical_formula_sum '[Tl4 Ga4 Se8]'
_cell_volume [460.3970]
_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  4  0.1282  0.5000  0.0985  1.0
  Ga  Ga1  4  0.1011  0.0000  0.6017  1.0
  Se  Se2  4  0.0062  0.0000  0.2510  1.0
  Se  Se3  4  0.1941  0.5000  0.6992  1.0
]