data_[Hf12Si2N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Si  1.9000  1.1000  0.5400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6918]
_cell_length_b [4.3295]
_cell_length_c [7.7200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf6SiN2]
_chemical_formula_sum '[Hf12 Si2 N4]'
_cell_volume [320.7865]
_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  0.0191  0.0000  0.1923  1
  Hf  Hf1  4  0.1645  0.5000  0.5804  1
  Hf  Hf2  4  0.1903  0.5000  0.0813  1
  Si  Si3  2  0.0000  0.0000  0.5000  1
  N  N4  4  0.1808  0.0000  0.0854  1
]