data_[Hf12As4N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  As  2.1800  1.1500  0.6600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7789]
_cell_length_b [6.6380]
_cell_length_c [10.2493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3857]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hf6As2N]
_chemical_formula_sum '[Hf12 As4 N2]'
_cell_volume [328.2878]
_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
[
  Hf  Hf0  4  0.1074  0.1824  0.4563  1.0
  Hf  Hf1  4  0.3111  0.6945  0.4541  1.0
  Hf  Hf2  4  0.3860  0.0191  0.2519  1.0
  As  As3  4  0.1737  0.1155  0.7487  1.0
  N  N4  2  0.5000  0.0000  0.5000  1.0
]