data_[Hf3Pa3P3S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Pa  1.5000  1.8000  1.0400
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.6440]
_cell_length_b [3.6440]
_cell_length_c [20.5763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [HfPaPS]
_chemical_formula_sum '[Hf3 Pa3 P3 S3]'
_cell_volume [236.6205]
_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  0.7587  1
  Pa  Pa1  3  0.0000  0.0000  0.5815  1
  P  P2  3  0.0000  0.0000  0.1621  1
  S  S3  3  0.0000  0.0000  0.3447  1
]