data_[Ce6Hf4Sc2P12]
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
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7306]
_cell_length_b [11.6544]
_cell_length_c [6.7553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce3Hf2ScP6]
_chemical_formula_sum '[Ce6 Hf4 Sc2 P12]'
_cell_volume [499.8144]
_cell_formula_units_Z [2]
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  4  0.0000  0.1655  0.5000  1.0
  Ce  Ce1  2  0.0000  0.5000  0.5000  1.0
  Hf  Hf2  4  0.0000  0.3329  0.0000  1.0
  Sc  Sc3  2  0.0000  0.0000  0.0000  1.0
  P  P4  8  0.2434  0.1676  0.2275  1.0
  P  P5  4  0.2400  0.5000  0.2261  1.0
]