data_[Hf2Mg28Ti2]
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
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [10.1958]
_cell_length_b [6.2569]
_cell_length_c [11.1276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [HfMg14Ti]
_chemical_formula_sum '[Hf2 Mg28 Ti2]'
_cell_volume [709.8796]
_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  2  0.5000  0.0000  0.6672  1.0
  Mg  Mg1  8  0.2534  0.2490  0.0847  1.0
  Mg  Mg2  4  0.0000  0.2497  0.4170  1.0
  Mg  Mg3  4  0.2517  0.0000  0.8309  1.0
  Mg  Mg4  4  0.2547  0.0000  0.3304  1.0
  Mg  Mg5  4  0.5000  0.2482  0.9183  1.0
  Mg  Mg6  2  0.0000  0.0000  0.1672  1.0
  Mg  Mg7  2  0.0000  0.0000  0.6670  1.0
  Ti  Ti8  2  0.5000  0.0000  0.1669  1.0
]