data_[Hf16Bi4Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Bi  2.0200  1.6000  1.0350
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3433]
_cell_length_b [5.1466]
_cell_length_c [7.9212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3465]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf8Bi2Mo]
_chemical_formula_sum '[Hf16 Bi4 Mo2]'
_cell_volume [488.4723]
_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  0.0495  0.0000  0.7391  1.0
  Hf  Hf1  4  0.0820  0.5000  0.4332  1.0
  Hf  Hf2  4  0.1246  0.0000  0.1660  1.0
  Hf  Hf3  4  0.1697  0.5000  0.8966  1.0
  Bi  Bi4  4  0.2255  0.0000  0.6459  1.0
  Mo  Mo5  2  0.0000  0.5000  0.0000  1.0
]