data_[Ca2Pr12Nd6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  Nd  1.1400  1.8500  1.2765
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.7585]
_cell_length_b [12.6823]
_cell_length_c [5.9901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Ca(Pr2Nd)3]
_chemical_formula_sum '[Ca2 Pr12 Nd6]'
_cell_volume [741.3366]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.0000  1
  Pr  Pr1  4  0.0328  0.7462  0.0000  1
  Pr  Pr2  4  0.1483  0.3979  0.5000  1
  Pr  Pr3  4  0.1498  0.1101  0.5000  1
  Nd  Nd4  4  0.1923  0.7585  0.5000  1
  Nd  Nd5  2  0.0000  0.5000  0.0000  1
]