data_[Tl6Ga2S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.4560]
_cell_length_b [6.5377]
_cell_length_c [6.4876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl3GaS4]
_chemical_formula_sum '[Tl6 Ga2 S8]'
_cell_volume [443.4797]
_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  4  0.2497  0.7282  0.0334  1
  Tl  Tl1  2  0.0000  0.7588  0.5407  1
  Ga  Ga2  2  0.0000  0.1963  0.9973  1
  S  S3  4  0.1955  0.3113  0.1072  1
  S  S4  2  0.0000  0.2395  0.6393  1
  S  S5  2  0.0000  0.8436  0.0568  1
]