data_[Ce2Zr1Sc2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.2451]
_cell_length_b [3.2451]
_cell_length_c [13.7100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ce2ZrSc2]
_chemical_formula_sum '[Ce2 Zr1 Sc2]'
_cell_volume [125.0339]
_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  2  0.3333  0.6667  0.3965  1
  Zr  Zr1  1  0.0000  0.0000  0.0000  1
  Sc  Sc2  2  0.3333  0.6667  0.8136  1
]