data_[Hf4Mg4Zr12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.2261]
_cell_length_b [3.0739]
_cell_length_c [10.8526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfMgZr3]
_chemical_formula_sum '[Hf4 Mg4 Zr12]'
_cell_volume [463.1444]
_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
[
  Hf  Hf0  4  0.1660  0.5000  0.0446  1
  Mg  Mg1  4  0.0737  0.5000  0.4434  1
  Zr  Zr2  4  0.0240  0.0000  0.1531  1
  Zr  Zr3  4  0.1411  0.5000  0.7610  1
  Zr  Zr4  4  0.2369  0.5000  0.3564  1
]