data_[Hf3Sc3C3S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.4018]
_cell_length_b [3.4018]
_cell_length_c [18.2498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [HfScCS]
_chemical_formula_sum '[Hf3 Sc3 C3 S3]'
_cell_volume [182.8945]
_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  0.8473  1
  Sc  Sc1  3  0.0000  0.0000  0.6485  1
  C  C2  3  0.0000  0.0000  0.2418  1
  S  S3  3  0.0000  0.0000  0.4154  1
]