data_[Hf2Ni4S6]
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 [P2_1/m]
_cell_length_a [5.9824]
_cell_length_b [3.6176]
_cell_length_c [9.6598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0526]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HfNi2S3]
_chemical_formula_sum '[Hf2 Ni4 S6]'
_cell_volume [208.2412]
_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  2  0.3245  0.7500  0.6788  1
  Ni  Ni1  2  0.0775  0.7500  0.4276  1
  Ni  Ni2  2  0.4576  0.2500  0.9085  1
  S  S3  2  0.1084  0.2500  0.7887  1
  S  S4  2  0.2912  0.2500  0.4644  1
  S  S5  2  0.3574  0.2500  0.1308  1
]