data_[Ce2Zr4Sc12]
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 [C2/m]
_cell_length_a [15.7123]
_cell_length_b [3.1348]
_cell_length_c [10.9223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce(ZrSc3)2]
_chemical_formula_sum '[Ce2 Zr4 Sc12]'
_cell_volume [439.8960]
_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  2  0.0000  0.0000  0.0000  1.0
  Zr  Zr1  4  0.1740  0.5000  0.3273  1.0
  Sc  Sc2  4  0.0470  0.0000  0.7497  1.0
  Sc  Sc3  4  0.1141  0.5000  0.5536  1.0
  Sc  Sc4  4  0.2314  0.0000  0.1173  1.0
]