data_[Hf9Cr3S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.1635]
_cell_length_b [6.1635]
_cell_length_c [17.9842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Hf3CrS6]
_chemical_formula_sum '[Hf9 Cr3 S18]'
_cell_volume [591.6678]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3285  1.0
  Hf  Hf1  3  0.0000  0.0000  0.0000  1.0
  Cr  Cr2  3  -0.0000  0.0000  0.5000  1.0
  S  S3  18  0.0041  0.6757  0.5816  1.0
]