data_[Ac4Nd4Ti4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Nd  1.1400  1.8500  1.2765
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6511]
_cell_length_b [4.0215]
_cell_length_c [7.3832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AcNdTiN3]
_chemical_formula_sum '[Ac4 Nd4 Ti4 N12]'
_cell_volume [390.4215]
_cell_formula_units_Z [4]
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
[
  Ac  Ac0  4  0.1467  0.5000  0.0751  1
  Nd  Nd1  4  0.1515  0.5000  0.5732  1
  Ti  Ti2  4  0.0001  0.0000  0.7193  1
  N  N3  4  0.0011  0.5000  0.2626  1
  N  N4  4  0.1555  0.0000  0.8202  1
  N  N5  4  0.1594  0.0000  0.3369  1
]