data_[Hf4Ti2In6]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.3539]
_cell_length_b [12.9847]
_cell_length_c [4.4256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Hf2TiIn3]
_chemical_formula_sum '[Hf4 Ti2 In6]'
_cell_volume [250.1987]
_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  4  0.0000  0.3361  0.0000  1
  Ti  Ti1  2  0.0000  0.0000  0.0000  1
  In  In2  4  0.0000  0.1643  0.5000  1
  In  In3  2  0.0000  0.5000  0.5000  1
]