data_[Y4Hf4Mg4]
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
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.7686]
_cell_length_b [3.1787]
_cell_length_c [9.1000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [YHfMg]
_chemical_formula_sum '[Y4 Hf4 Mg4]'
_cell_volume [311.2465]
_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  2  0.0081  0.0000  0.6003  1
  Y  Y1  2  0.0587  0.5000  0.9345  1
  Hf  Hf2  2  0.2794  0.0000  0.7646  1
  Hf  Hf3  2  0.2866  0.0000  0.1086  1
  Mg  Mg4  2  0.0193  0.0000  0.2485  1
  Mg  Mg5  2  0.2442  0.5000  0.4214  1
]