data_[Ac4Ni4N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Ni  1.9100  1.3500  0.7400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Ccc2]
_cell_length_a [7.5607]
_cell_length_b [8.5308]
_cell_length_c [5.8600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [37]
_chemical_formula_structural [AcNiN4]
_chemical_formula_sum '[Ac4 Ni4 N16]'
_cell_volume [377.9651]
_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  0.2500  0.2500  0.7257  1
  Ni  Ni1  4  0.0000  0.5000  0.4657  1
  N  N2  8  0.1008  0.3170  0.3280  1
  N  N3  8  0.1610  0.4299  0.2013  1
]