data_[Ca4Nd4Sm2Y12]
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
  Y  1.2200  1.8000  1.0400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2120]
_cell_length_b [10.8406]
_cell_length_c [12.2324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Nd2SmY6]
_chemical_formula_sum '[Ca4 Nd4 Sm2 Y12]'
_cell_volume [809.0106]
_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  0.1648  0.0000  1
  Nd  Nd1  4  0.0000  0.3331  0.5000  1
  Sm  Sm2  2  0.0000  0.0000  0.5000  1
  Y  Y3  8  0.2457  0.6661  0.2578  1
  Y  Y4  4  0.2451  0.0000  0.2610  1
]