data_[Hf4Zr8In2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [5.6752]
_cell_length_b [5.6080]
_cell_length_c [10.1595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [Hf2Zr4In]
_chemical_formula_sum '[Hf4 Zr8 In2]'
_cell_volume [323.3427]
_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  0.2548  0.5266  1
  Zr  Zr1  4  0.0000  0.4614  0.8287  1
  Zr  Zr2  4  0.2500  0.0527  0.2500  1
  In  In3  2  0.0000  0.0000  0.0000  1
]