data_[Ca16Nd2]
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 [I4/mmm]
_cell_length_a [11.4990]
_cell_length_b [11.4990]
_cell_length_c [5.6007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ca8Nd]
_chemical_formula_sum '[Ca16 Nd2]'
_cell_volume [740.5614]
_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  8  0.0000  0.3304  0.0000  1
  Ca  Ca1  8  0.1640  0.8360  0.5000  1
  Nd  Nd2  2  0.0000  0.0000  0.0000  1
]