data_[Mn6N8]
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 [P6_3/m]
_cell_length_a [7.8470]
_cell_length_b [7.8470]
_cell_length_c [2.6132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Mn3N4]
_chemical_formula_sum '[Mn6 N8]'
_cell_volume [139.3537]
_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
[
  Mn  Mn0  6  0.1795  0.4470  0.7500  1
  N  N1  6  0.0073  0.6823  0.7500  1
  N  N2  2  0.3333  0.6667  0.2500  1
]