data_[La6Hf2N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Hf  1.3000  1.5500  0.8500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.9872]
_cell_length_b [6.8984]
_cell_length_c [5.7644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [La3HfN4]
_chemical_formula_sum '[La6 Hf2 N8]'
_cell_volume [317.6131]
_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
[
  La  La0  4  0.2485  0.3330  0.5252  1.0
  La  La1  2  0.0000  0.8386  0.5273  1.0
  Hf  Hf2  2  0.0000  0.1673  0.0101  1.0
  N  N3  4  0.2209  0.3139  0.0912  1.0
  N  N4  2  0.0000  0.1613  0.6552  1.0
  N  N5  2  0.0000  0.8685  0.0898  1.0
]