data_[Ca4Pr4Sm4]
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
  Sm  1.1700  1.8500  1.2290
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6808]
_cell_length_b [32.8149]
_cell_length_c [3.7226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaPrSm]
_chemical_formula_sum '[Ca4 Pr4 Sm4]'
_cell_volume [449.6362]
_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  0.0000  0.0499  0.2500  1.0
  Pr  Pr1  4  0.0000  0.3649  0.2500  1.0
  Sm  Sm2  4  0.0000  0.2105  0.2500  1.0
]