data_[Zr48Mn48N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Mn  1.5500  1.4000  0.6483
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.8485]
_cell_length_b [11.8485]
_cell_length_c [11.8485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zr3Mn3N]
_chemical_formula_sum '[Zr48 Mn48 N16]'
_cell_volume [1663.3805]
_cell_formula_units_Z [16]
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
[
  Zr  Zr0  48  0.0000  0.0000  0.3065  1
  Mn  Mn1  32  0.0743  0.0743  0.9257  1
  Mn  Mn2  16  0.1250  0.1250  0.1250  1
  N  N3  16  0.1250  0.1250  0.6250  1
]