data_[Hf1Zr1S6]
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 [Pm]
_cell_length_a [5.1705]
_cell_length_b [3.6353]
_cell_length_c [9.7402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [HfZrS6]
_chemical_formula_sum '[Hf1 Zr1 S6]'
_cell_volume [182.0095]
_cell_formula_units_Z [1]
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  1  0.7208  0.5000  0.3565  1.0
  Zr  Zr1  1  0.2791  0.0000  0.6428  1.0
  S  S2  1  0.1110  0.5000  0.8061  1.0
  S  S3  1  0.2395  0.5000  0.4479  1.0
  S  S4  1  0.4869  0.0000  0.1956  1.0
  S  S5  1  0.5127  0.5000  0.8070  1.0
  S  S6  1  0.7597  0.0000  0.5477  1.0
  S  S7  1  0.8904  0.0000  0.1964  1.0
]