data_[Hf6Ti2In8]
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 [Pmna]
_cell_length_a [8.7202]
_cell_length_b [6.2968]
_cell_length_c [6.2711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [Hf3TiIn4]
_chemical_formula_sum '[Hf6 Ti2 In8]'
_cell_volume [344.3416]
_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  0.2500  0.2515  0.2500  1.0
  Hf  Hf1  2  0.0000  0.0000  0.5000  1.0
  Ti  Ti2  2  0.0000  0.5000  0.5000  1.0
  In  In3  4  0.2500  0.2539  0.7500  1.0
  In  In4  2  0.0000  0.0000  0.0000  1.0
  In  In5  2  0.0000  0.5000  0.0000  1.0
]