data_[Ce6Sc6Pd6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sc  1.3600  1.6000  0.8850
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7386]
_cell_length_b [4.7612]
_cell_length_c [13.0408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CeScPd]
_chemical_formula_sum '[Ce6 Sc6 Pd6]'
_cell_volume [418.3108]
_cell_formula_units_Z [6]
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  0.0649  0.7500  0.7071  1
  Ce  Ce1  2  0.4202  0.7500  0.9367  1
  Ce  Ce2  2  0.4724  0.7500  0.6322  1
  Sc  Sc3  2  0.0522  0.2500  0.9234  1
  Sc  Sc4  2  0.1497  0.2500  0.5408  1
  Sc  Sc5  2  0.3092  0.7500  0.2245  1
  Pd  Pd6  2  0.1782  0.2500  0.1214  1
  Pd  Pd7  2  0.2463  0.7500  0.4380  1
  Pd  Pd8  2  0.3041  0.2500  0.7704  1
]