data_[Mn24Al40N96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Al  1.6100  1.2500  0.6750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [11.4811]
_cell_length_b [11.4811]
_cell_length_c [11.4811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Mn3Al5N12]
_chemical_formula_sum '[Mn24 Al40 N96]'
_cell_volume [1513.4048]
_cell_formula_units_Z [8]
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  24  0.0000  0.2500  0.1250  1
  Al  Al1  24  0.0000  0.2500  0.3750  1
  Al  Al2  16  0.0000  0.0000  0.0000  1
  N  N3  96  0.0279  0.0807  0.6522  1
]