data_[Hf2Ni2Pb2S6]
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
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.7629]
_cell_length_b [3.7084]
_cell_length_c [9.1832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HfNiPbS3]
_chemical_formula_sum '[Hf2 Ni2 Pb2 S6]'
_cell_volume [251.6625]
_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  0.3155  0.7500  0.8383  1.0
  Ni  Ni1  2  0.0626  0.2500  0.6173  1.0
  Pb  Pb2  2  0.2007  0.2500  0.3098  1.0
  S  S3  2  0.1026  0.2500  0.8703  1.0
  S  S4  2  0.2314  0.7500  0.5556  1.0
  S  S5  2  0.4445  0.7500  0.1414  1.0
]