data_[Ca2Nd8]
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
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.6788]
_cell_length_b [5.2723]
_cell_length_c [18.6940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaNd4]
_chemical_formula_sum '[Ca2 Nd8]'
_cell_volume [362.5833]
_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  1.0
  Nd  Nd1  4  0.0000  0.0000  0.2030  1.0
  Nd  Nd2  4  0.0000  0.0000  0.3943  1.0
]