data_[Mn5N9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [5.6404]
_cell_length_b [5.6404]
_cell_length_c [18.0970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Mn5N9]
_chemical_formula_sum '[Mn5 N9]'
_cell_volume [498.6094]
_cell_formula_units_Z [1]
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
[
  Mn  Mn0  3  0.0000  0.6766  0.4207  1
  Mn  Mn1  2  0.3333  0.6667  0.5262  1
  N  N2  6  0.1389  0.2793  0.5739  1
  N  N3  2  0.3333  0.6667  0.4195  1
  N  N4  1  0.0000  0.0000  0.4028  1
]