data_[Hf3Ti6Cr3S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.0966]
_cell_length_b [6.0966]
_cell_length_c [17.2091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [HfTi2CrS6]
_chemical_formula_sum '[Hf3 Ti6 Cr3 S18]'
_cell_volume [553.9438]
_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  3  0.0000  0.0000  0.1724  1.0
  Ti  Ti1  3  0.0000  0.0000  0.4958  1.0
  Ti  Ti2  3  0.0000  0.0000  0.9973  1.0
  Cr  Cr3  3  0.0000  0.0000  0.6718  1.0
  S  S4  9  0.0012  0.3317  0.0813  1.0
  S  S5  9  0.0088  0.6880  0.5856  1.0
]