data_InB2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   3.41
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   91.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InB2Au
_chemical_formula_sum   'In1 B2 Au1'
_cell_volume   59.93
_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  In3  1  0.0  0.0  0.0  1.0
  B  B1  1  0.88  0.71  0.81  1.0
  B  B2  1  0.83  0.71  0.78  1.0
  Au  Au0  1  0.85  0.0  0.29  1.0

data_InB2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.83
_cell_length_c   4.59
_cell_angle_alpha   91.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InB2Au
_chemical_formula_sum   'In1 B2 Au1'
_cell_volume   59.93
_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
  B  B1  1  0.29  0.12  0.19  1.0
  B  B2  1  0.29  0.17  0.22  1.0
  Au  Au3  1  0.0  0.15  0.71  1.0

In B B Au
In B B Au 0 2 - - - 0 1 - - - 0 3 - o o 1 2 o o o 