data_[Ce2Zr4Sc2]
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-1]
_cell_length_a [3.1420]
_cell_length_b [5.8502]
_cell_length_c [10.8378]
_cell_angle_alpha [78.6359]
_cell_angle_beta [85.0393]
_cell_angle_gamma [89.8307]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CeZr2Sc]
_chemical_formula_sum '[Ce2 Zr4 Sc2]'
_cell_volume [194.5573]
_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  1  0.0000  0.0000  0.5000  1
  Ce  Ce1  1  0.0000  0.5000  0.5000  1
  Zr  Zr2  2  0.2074  0.8440  0.2360  1
  Zr  Zr3  2  0.2381  0.2502  0.9978  1
  Sc  Sc4  2  0.3592  0.6567  0.7560  1
]