data_[Li6Hf4Cu2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Hf  1.3000  1.5500  0.8500
  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 [6.3362]
_cell_length_b [10.9361]
_cell_length_c [6.4431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3437]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Hf2CuS6]
_chemical_formula_sum '[Li6 Hf4 Cu2 S12]'
_cell_volume [421.2616]
_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
[
  Li  Li0  4  0.0000  0.1658  0.5000  1.0
  Li  Li1  2  0.0000  0.5000  0.5000  1.0
  Hf  Hf2  4  0.0000  0.3330  0.0000  1.0
  Cu  Cu3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.2491  0.3299  0.7604  1.0
  S  S5  4  0.2377  0.5000  0.2437  1.0
]