data_[In8Ga4Hg16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ga  1.8100  1.3000  0.7600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.9409]
_cell_length_b [7.2679]
_cell_length_c [16.8669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [In2GaHg4]
_chemical_formula_sum '[In8 Ga4 Hg16]'
_cell_volume [728.2703]
_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
[
  In  In0  8  0.1308  0.2172  0.1225  1
  Ga  Ga1  4  0.0000  0.0000  0.5000  1
  Hg  Hg2  8  0.0869  0.0417  0.2852  1
  Hg  Hg3  8  0.1008  0.1433  0.9245  1
]