data_[Ca4Nd12Sm4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Sm  1.1700  1.8500  1.2290
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.5651]
_cell_length_b [11.4617]
_cell_length_c [11.4778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CaNd3Sm]
_chemical_formula_sum '[Ca4 Nd12 Sm4]'
_cell_volume [732.1235]
_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  0.3439  0.5000  1
  Nd  Nd1  8  0.0000  0.3468  0.1941  1
  Nd  Nd2  4  0.0000  0.0000  0.3129  1
  Sm  Sm3  4  0.0000  0.1383  0.0000  1
]