data_[Tl4Ga4Ge4S16]
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
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.7375]
_cell_length_b [12.3206]
_cell_length_c [7.2713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TlGaGeS4]
_chemical_formula_sum '[Tl4 Ga4 Ge4 S16]'
_cell_volume [782.7596]
_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  0.0000  0.5000  0.0000  1.0
  Ga  Ga1  4  0.0000  0.1241  0.2500  1.0
  Ge  Ge2  4  0.0000  0.1261  0.7500  1.0
  S  S3  8  0.0000  0.2369  0.5041  1.0
  S  S4  8  0.1929  0.0052  0.7500  1.0
]