data_[Ca4Pr8Sm2]
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 [Immm]
_cell_length_a [3.6172]
_cell_length_b [5.9897]
_cell_length_c [24.0197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca2Pr4Sm]
_chemical_formula_sum '[Ca4 Pr8 Sm2]'
_cell_volume [520.4170]
_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  4  0.0000  0.0000  0.2787  1
  Pr  Pr1  4  0.0000  0.5000  0.0799  1
  Pr  Pr2  4  0.0000  0.5000  0.3690  1
  Sm  Sm3  2  0.0000  0.0000  0.0000  1
]