data_[Zr96Ni40Mo24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ni  1.9100  1.3500  0.7400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [15.3348]
_cell_length_b [15.3348]
_cell_length_c [15.3348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Zr12Ni5Mo3]
_chemical_formula_sum '[Zr96 Ni40 Mo24]'
_cell_volume [3606.0997]
_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
[
  Zr  Zr0  96  0.0221  0.0695  0.6500  1
  Ni  Ni1  24  0.0000  0.2500  0.3750  1
  Ni  Ni2  16  0.0000  0.0000  0.0000  1
  Mo  Mo3  24  0.0000  0.2500  0.1250  1
]