data_[Hf12Ti4Rh4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.7767]
_cell_length_b [9.0321]
_cell_length_c [5.6948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf3TiRh]
_chemical_formula_sum '[Hf12 Ti4 Rh4]'
_cell_volume [415.6023]
_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  8  0.1747  0.2488  0.1964  1
  Hf  Hf1  4  0.0782  0.5000  0.8081  1
  Ti  Ti2  4  0.0766  0.0000  0.8166  1
  Rh  Rh3  4  0.2427  0.0000  0.5026  1
]