data_[Hf4Tl8Ga4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  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 [Cmc2_1]
_cell_length_a [3.7261]
_cell_length_b [18.0749]
_cell_length_c [13.1334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [HfTl2GaS5]
_chemical_formula_sum '[Hf4 Tl8 Ga4 S20]'
_cell_volume [884.5064]
_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
[
  Hf  Hf0  4  0.0000  0.2030  0.0289  1.0
  Tl  Tl1  4  0.0000  0.1166  0.6696  1.0
  Tl  Tl2  4  0.0000  0.1241  0.3289  1.0
  Ga  Ga3  4  0.0000  0.4439  0.4303  1.0
  S  S4  4  0.0000  0.0498  0.0365  1.0
  S  S5  4  0.0000  0.2947  0.6591  1.0
  S  S6  4  0.0000  0.3176  0.3926  1.0
  S  S7  4  0.0000  0.3359  0.9934  1.0
  S  S8  4  0.0000  0.4916  0.7846  1.0
]