data_[Ac1Hf1S2N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.0064]
_cell_length_b [5.0064]
_cell_length_c [4.1680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [AcHfS2N]
_chemical_formula_sum '[Ac1 Hf1 S2 N1]'
_cell_volume [104.4680]
_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
[
  Ac  Ac0  1  0.5000  0.5000  0.4972  1
  Hf  Hf1  1  0.0000  0.0000  0.0274  1
  S  S2  2  0.0000  0.5000  0.9842  1
  N  N3  1  0.0000  0.0000  0.5070  1
]