data_[Rb4Hf4Tl4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Hf  1.3000  1.5500  0.8500
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.5580]
_cell_length_b [15.1898]
_cell_length_c [6.8112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbHfTlS3]
_chemical_formula_sum '[Rb4 Hf4 Tl4 S12]'
_cell_volume [765.4603]
_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
[
  Rb  Rb0  4  0.0000  0.2417  0.2500  1.0
  Hf  Hf1  4  0.0000  0.0487  0.7500  1.0
  Tl  Tl2  4  0.0000  0.4120  0.7500  1.0
  S  S3  8  0.2153  0.0362  0.5033  1.0
  S  S4  4  0.0000  0.2048  0.7500  1.0
]