data_[Ac4Ta8N20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.9143]
_cell_length_b [5.9143]
_cell_length_c [11.6469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [AcTa2N5]
_chemical_formula_sum '[Ac4 Ta8 N20]'
_cell_volume [407.3976]
_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  0.0000  0.0000  0.2500  1
  Ta  Ta1  8  0.1659  0.6659  0.5000  1
  N  N2  16  0.1456  0.3544  0.3847  1
  N  N3  4  0.0000  0.0000  0.0000  1
]