data_[Mg12Ni80B24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.5773]
_cell_length_b [10.5773]
_cell_length_c [10.5773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mg3(Ni10B3)2]
_chemical_formula_sum '[Mg12 Ni80 B24]'
_cell_volume [1183.3721]
_cell_formula_units_Z [4]
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  8  0.2500  0.2500  0.2500  1
  Mg  Mg1  4  0.0000  0.0000  0.0000  1
  Ni  Ni2  48  0.0000  0.1701  0.1701  1
  Ni  Ni3  32  0.1146  0.1146  0.3854  1
  B  B4  24  0.0000  0.0000  0.2711  1
]