data_[Hf6Mg2Zr4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0480]
_cell_length_b [3.2116]
_cell_length_c [6.4346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf3MgZr2N6]
_chemical_formula_sum '[Hf6 Mg2 Zr4 N12]'
_cell_volume [282.6134]
_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  0.1639  0.0000  0.8334  1.0
  Hf  Hf1  2  0.0000  0.5000  0.5000  1.0
  Mg  Mg2  2  0.0000  0.5000  0.0000  1.0
  Zr  Zr3  4  0.1681  0.0000  0.3373  1.0
  N  N4  4  0.0016  0.0000  0.7479  1.0
  N  N5  4  0.1616  0.5000  0.5924  1.0
  N  N6  4  0.1669  0.5000  0.0752  1.0
]