data_[Hf4Tl4Cu2S12]
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
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2979]
_cell_length_b [11.1792]
_cell_length_c [7.9060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2Tl2CuS6]
_chemical_formula_sum '[Hf4 Tl4 Cu2 S12]'
_cell_volume [536.4587]
_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
[
  Hf  Hf0  4  0.0000  0.3305  0.5000  1.0
  Tl  Tl1  4  0.0000  0.1623  0.0000  1.0
  Cu  Cu2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.2395  0.1722  0.6938  1.0
  S  S4  4  0.2438  0.5000  0.6702  1.0
]