data_[Ca1Ac9Nd2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  Nd  1.1400  1.8500  1.2765
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.5599]
_cell_length_b [5.5599]
_cell_length_c [16.6882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaAc9Nd2]
_chemical_formula_sum '[Ca1 Ac9 Nd2]'
_cell_volume [515.8803]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Ac  Ac1  4  0.0000  0.5000  0.1708  1
  Ac  Ac2  2  0.0000  0.5000  0.5000  1
  Ac  Ac3  2  0.5000  0.5000  0.3347  1
  Ac  Ac4  1  0.5000  0.5000  0.0000  1
  Nd  Nd5  2  0.0000  0.0000  0.3331  1
]