data_[Ba1Ac6Nd2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ac  1.1000  1.9500  1.2600
  Nd  1.1400  1.8500  1.2765
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [6.6575]
_cell_length_b [6.6575]
_cell_length_c [12.7264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Ba(Ac3Nd)2]
_chemical_formula_sum '[Ba1 Ac6 Nd2]'
_cell_volume [488.4876]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.0000  1
  Ac  Ac1  6  0.0000  0.3312  0.2733  1
  Nd  Nd2  2  0.3333  0.6667  0.5000  1
]