data_[Hf3V3Cr6S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  V  1.6300  1.3500  0.7775
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.1594]
_cell_length_b [6.1594]
_cell_length_c [16.8862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [HfV(CrS3)2]
_chemical_formula_sum '[Hf3 V3 Cr6 S18]'
_cell_volume [554.8132]
_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  0.6777  1.0
  V  V1  3  0.0000  0.0000  0.1769  1.0
  Cr  Cr2  3  0.0000  0.0000  0.4917  1.0
  Cr  Cr3  3  0.0000  0.0000  0.9872  1.0
  S  S4  9  0.0117  0.3148  0.0856  1.0
  S  S5  9  0.0155  0.6684  0.2490  1.0
]