data_In3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48
_cell_length_b   5.7
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In3Bi
_chemical_formula_sum   'In3 Bi1'
_cell_volume   115.87
_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  0.0  0.85  0.92  1.0
  In  In2  1  0.0  0.0  0.85  1.0
  In  In3  1  0.74  0.0  0.96  1.0
  Bi  Bi0  1  0.74  0.85  0.0  1.0

data_In3Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   5.7
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In3Bi
_chemical_formula_sum   'In3 Bi1'
_cell_volume   115.87
_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  0.85  1.0
  In  In1  1  0.0  0.85  0.92  1.0
  In  In2  1  0.74  0.0  0.96  1.0
  Bi  Bi3  1  0.74  0.85  0.0  1.0

In In In Bi
In In In Bi 0 3 - o + 0 1 o + o 1 2 - o o 2 3 o - + 