data_[Ca4Tb4Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1154]
_cell_length_b [8.3194]
_cell_length_c [7.7743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaTbPd3]
_chemical_formula_sum '[Ca4 Tb4 Pd12]'
_cell_volume [418.8656]
_cell_formula_units_Z [4]
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
[
  Ca  Ca0  4  0.3154  0.0722  0.7910  1.0
  Tb  Tb1  4  0.1234  0.7025  0.5398  1.0
  Pd  Pd2  4  0.1061  0.0430  0.3738  1.0
  Pd  Pd3  4  0.3217  0.1105  0.1688  1.0
  Pd  Pd4  4  0.4383  0.6659  0.9311  1.0
]