data_[Mg8Zr24N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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/c]
_cell_length_a [10.4273]
_cell_length_b [13.2063]
_cell_length_c [5.6464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgZr3N]
_chemical_formula_sum '[Mg8 Zr24 N8]'
_cell_volume [777.5387]
_cell_formula_units_Z [8]
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
[
  Mg  Mg0  8  0.1309  0.4394  0.0694  1.0
  Zr  Zr1  8  0.1155  0.0668  0.5841  1.0
  Zr  Zr2  8  0.1242  0.3079  0.5691  1.0
  Zr  Zr3  8  0.1255  0.1864  0.0859  1.0
  N  N4  4  0.0000  0.0638  0.2500  1.0
  N  N5  4  0.0000  0.1923  0.7500  1.0
]