data_[Y8Hf4Mo4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Hf  1.3000  1.5500  0.8500
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.2047]
_cell_length_b [8.2047]
_cell_length_c [5.9877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Y2HfMo]
_chemical_formula_sum '[Y8 Hf4 Mo4]'
_cell_volume [403.0759]
_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
[
  Y  Y0  8  0.2117  0.2500  0.6250  1
  Hf  Hf1  4  0.0000  0.0000  0.0000  1
  Mo  Mo2  4  0.0000  0.0000  0.5000  1
]