data_[Ca2Nd12Sn8]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.1448]
_cell_length_b [8.1448]
_cell_length_c [12.0388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ca(Nd3Sn2)2]
_chemical_formula_sum '[Ca2 Nd12 Sn8]'
_cell_volume [798.6314]
_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
  Nd  Nd1  8  0.1577  0.1577  0.3344  1
  Nd  Nd2  4  0.0000  0.5000  0.0000  1
  Sn  Sn3  8  0.2244  0.2244  0.5996  1
]