data_In2HgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.19
_cell_angle_alpha   101.21
_cell_angle_beta   101.21
_cell_angle_gamma   100.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2HgB
_chemical_formula_sum   'In2 Hg1 B1'
_cell_volume   88.09
_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  In2  1  0.87  0.17  0.99  1.0
  In  In3  1  0.87  0.83  0.99  1.0
  Hg  Hg1  1  0.02  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_In2HgB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   100.88
_cell_angle_beta   101.21
_cell_angle_gamma   101.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2HgB
_chemical_formula_sum   'In2 Hg1 B1'
_cell_volume   88.09
_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  0.99  0.87  0.17  1.0
  In  In1  1  0.99  0.87  0.83  1.0
  Hg  Hg2  1  -0.0  0.02  0.0  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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