data_[Hf4Cr4Cu4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Cr  1.6600  1.4000  0.9400
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.2158]
_cell_length_b [10.1029]
_cell_length_c [7.2078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [HfCrCuS4]
_chemical_formula_sum '[Hf4 Cr4 Cu4 S16]'
_cell_volume [525.4549]
_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  0.2500  0.7480  0.9936  1.0
  Cr  Cr1  4  0.0000  0.0000  0.2529  1.0
  Cu  Cu2  4  0.2500  0.1204  0.7559  1.0
  S  S3  8  0.0026  0.7420  0.7477  1.0
  S  S4  4  0.2500  0.0017  0.4818  1.0
  S  S5  4  0.2500  0.5002  0.5258  1.0
]