data_[Hf2Zr2S8]
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 [C2/m]
_cell_length_a [13.6700]
_cell_length_b [3.6679]
_cell_length_c [6.3550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfZrS4]
_chemical_formula_sum '[Hf2 Zr2 S8]'
_cell_volume [315.6059]
_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  0.0000  0.0000  0.0000  1
  Zr  Zr1  2  0.0000  0.5000  0.5000  1
  S  S2  4  0.1069  0.5000  0.8682  1
  S  S3  4  0.1075  0.0000  0.3618  1
]