data_[Hf16Mn2Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Mn  1.5500  1.4000  0.6483
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3167]
_cell_length_b [4.6305]
_cell_length_c [6.0425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf8MnNi2]
_chemical_formula_sum '[Hf16 Mn2 Ni4]'
_cell_volume [421.9494]
_cell_formula_units_Z [2]
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
[
  Hf  Hf0  4  0.0322  0.0000  0.7585  1.0
  Hf  Hf1  4  0.0882  0.5000  0.4402  1.0
  Hf  Hf2  4  0.1645  0.5000  0.9628  1.0
  Hf  Hf3  4  0.1930  0.0000  0.3204  1.0
  Mn  Mn4  2  0.0000  0.5000  0.0000  1.0
  Ni  Ni5  4  0.2018  0.0000  0.7333  1.0
]