data_[Mg2Mn20N16]
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 [14.5869]
_cell_length_b [4.0735]
_cell_length_c [6.6341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4614]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg(Mn5N4)2]
_chemical_formula_sum '[Mg2 Mn20 N16]'
_cell_volume [376.0361]
_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  0.5000  0.5000  1.0
  Mn  Mn1  4  0.0418  0.0000  0.2179  1.0
  Mn  Mn2  4  0.0979  0.5000  0.9647  1.0
  Mn  Mn3  4  0.1498  0.0000  0.7129  1.0
  Mn  Mn4  4  0.1795  0.5000  0.4210  1.0
  Mn  Mn5  4  0.2173  0.0000  0.1768  1.0
  N  N6  4  0.0479  0.5000  0.2228  1.0
  N  N7  4  0.0989  0.0000  0.9540  1.0
  N  N8  4  0.1460  0.5000  0.7081  1.0
  N  N9  4  0.1759  0.0000  0.4282  1.0
]