data_[Mg2Zr8N10]
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 [I4/m]
_cell_length_a [7.2538]
_cell_length_b [7.2538]
_cell_length_c [4.5758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [MgZr4N5]
_chemical_formula_sum '[Mg2 Zr8 N10]'
_cell_volume [240.7670]
_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
[
  Mg  Mg0  2  0.0000  0.0000  0.0000  1.0
  Zr  Zr1  8  0.1043  0.2985  0.5000  1.0
  N  N2  8  0.0960  0.2969  0.0000  1.0
  N  N3  2  0.0000  0.0000  0.5000  1.0
]