data_[Hf4Ni8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.4849]
_cell_length_b [3.6094]
_cell_length_c [6.4845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfNi2S3]
_chemical_formula_sum '[Hf4 Ni8 S12]'
_cell_volume [428.1771]
_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  0.1492  0.5000  0.0131  1
  Ni  Ni1  4  0.0484  0.0000  0.1612  1
  Ni  Ni2  4  0.2173  0.5000  0.4035  1
  S  S3  4  0.0741  0.0000  0.8256  1
  S  S4  4  0.0940  0.5000  0.3390  1
  S  S5  4  0.2467  0.0000  0.2272  1
]