data_[Hf4In5Hg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.1451]
_cell_length_b [3.1451]
_cell_length_c [22.6423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Hf4In5Hg]
_chemical_formula_sum '[Hf4 In5 Hg1]'
_cell_volume [223.9719]
_cell_formula_units_Z [1]
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  0.0000  0.0000  0.2092  1
  Hf  Hf1  2  0.0000  0.0000  0.4021  1
  In  In2  2  0.5000  0.5000  0.1123  1
  In  In3  2  0.5000  0.5000  0.3061  1
  In  In4  1  0.5000  0.5000  0.5000  1
  Hg  Hg5  1  0.0000  0.0000  0.0000  1
]