data_[Ce1Hf3Sc7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [6.4169]
_cell_length_b [6.4169]
_cell_length_c [7.7634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CeHf3Sc7]
_chemical_formula_sum '[Ce1 Hf3 Sc7]'
_cell_volume [276.8426]
_cell_formula_units_Z [1]
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
[
  Ce  Ce0  1  0.0000  0.0000  0.5567  1
  Hf  Hf1  3  0.1653  0.3306  0.2158  1
  Sc  Sc2  3  0.0007  0.5004  0.5384  1
  Sc  Sc3  3  0.3302  0.1651  0.8928  1
  Sc  Sc4  1  0.3333  0.6667  0.8873  1
]