data_In3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   3.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In3Hg
_chemical_formula_sum   'In3 Hg1'
_cell_volume   106.16
_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
  In  In1  1  0.67  0.68  0.71  1.0
  In  In2  1  0.67  0.32  0.71  1.0
  In  In3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.35  0.0  0.0  1.0

data_In3Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   108.4
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In3Hg
_chemical_formula_sum   'In3 Hg1'
_cell_volume   106.16
_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
  In  In0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.71  0.67  0.68  1.0
  In  In2  1  0.71  0.67  0.32  1.0
  Hg  Hg3  1  0.0  0.35  0.0  1.0

In In In Hg
In In In Hg 0 1 o o o 0 2 + + + 1 3 o o + 2 3 o o o 