data_[Mn24Al124Ni8]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.7750]
_cell_length_b [23.7935]
_cell_length_c [12.4049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Mn6Al31Ni2]
_chemical_formula_sum '[Mn24 Al124 Ni8]'
_cell_volume [2294.8330]
_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
[
  Mn  Mn0  8  0.0000  0.0878  0.5779  1
  Mn  Mn1  8  0.0000  0.3581  0.5526  1
  Mn  Mn2  4  0.0000  0.0821  0.2500  1
  Mn  Mn3  4  0.0000  0.4592  0.2500  1
  Al  Al4  16  0.1830  0.2816  0.6258  1
  Al  Al5  16  0.1904  0.4464  0.0684  1
  Al  Al6  16  0.1914  0.1111  0.1067  1
  Al  Al7  16  0.1944  0.1715  0.5674  1
  Al  Al8  8  0.0000  0.0181  0.0923  1
  Al  Al9  8  0.0000  0.2596  0.0612  1
  Al  Al10  8  0.0000  0.3624  0.1500  1
  Al  Al11  8  0.0000  0.4600  0.6135  1
  Al  Al12  8  0.1890  0.0997  0.7500  1
  Al  Al13  8  0.2343  0.9848  0.7500  1
  Al  Al14  4  0.0000  0.1887  0.2500  1
  Al  Al15  4  0.0000  0.1966  0.7500  1
  Al  Al16  4  0.0000  0.3642  0.7500  1
  Ni  Ni17  8  0.1844  0.2853  0.2500  1
]