data_[Mg16Mn6N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Mn  1.5500  1.4000  0.6483
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.4453]
_cell_length_b [4.3767]
_cell_length_c [6.6246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg8Mn3N8]
_chemical_formula_sum '[Mg16 Mn6 N16]'
_cell_volume [461.2136]
_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  4  0.0268  0.0000  0.2394  1
  Mg  Mg1  4  0.0963  0.5000  0.9603  1
  Mg  Mg2  4  0.1636  0.5000  0.4695  1
  Mg  Mg3  4  0.1927  0.0000  0.7926  1
  Mn  Mn4  4  0.1882  0.0000  0.2079  1
  Mn  Mn5  2  0.0000  0.5000  0.5000  1
  N  N6  4  0.0282  0.5000  0.2621  1
  N  N7  4  0.0984  0.0000  0.9823  1
  N  N8  4  0.1682  0.0000  0.4542  1
  N  N9  4  0.2068  0.5000  0.8122  1
]