data_[Tl4In2Ga2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  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 [7.7854]
_cell_length_b [9.5163]
_cell_length_c [6.5061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl2InGaS4]
_chemical_formula_sum '[Tl4 In2 Ga2 S8]'
_cell_volume [482.0282]
_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  0.2379  0.3380  0.0414  1.0
  In  In1  2  0.0000  0.1143  0.4977  1.0
  Ga  Ga2  2  0.0000  0.8682  0.9972  1.0
  S  S3  4  0.2410  0.7391  0.0852  1.0
  S  S4  2  0.0000  0.0963  0.1119  1.0
  S  S5  2  0.0000  0.8725  0.6399  1.0
]