data_[Ac8Ti2N10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [8.2230]
_cell_length_b [8.2230]
_cell_length_c [5.5557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [Ac4TiN5]
_chemical_formula_sum '[Ac8 Ti2 N10]'
_cell_volume [375.6685]
_cell_formula_units_Z [2]
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  8  0.1120  0.3002  0.4960  1
  Ti  Ti1  2  0.0000  0.0000  0.9343  1
  N  N2  8  0.0861  0.2572  0.9926  1
  N  N3  2  0.0000  0.0000  0.6008  1
]