data_[Hf4Zr4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [4.6075]
_cell_length_b [18.9434]
_cell_length_c [5.1365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [HfZrS3]
_chemical_formula_sum '[Hf4 Zr4 S12]'
_cell_volume [448.3203]
_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  0.4083  0.0783  1
  Zr  Zr1  4  0.2500  0.1699  0.2584  1
  S  S2  4  0.2500  0.0518  0.5313  1
  S  S3  4  0.2500  0.2771  0.9545  1
  S  S4  4  0.2500  0.3948  0.5566  1
]