data_[Tl4Ga2As2S8]
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
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.7987]
_cell_length_b [8.5824]
_cell_length_c [6.0589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl2GaAsS4]
_chemical_formula_sum '[Tl4 Ga2 As2 S8]'
_cell_volume [457.5323]
_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  0.2137  0.3513  0.4498  1
  Ga  Ga1  2  0.0000  0.0984  0.9990  1
  As  As2  2  0.0000  0.8186  0.4848  1
  S  S3  4  0.2107  0.2439  0.9299  1
  S  S4  2  0.0000  0.0711  0.3883  1
  S  S5  2  0.0000  0.8399  0.8682  1
]