data_BaInAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   45.32
_cell_angle_beta   45.32
_cell_angle_gamma   45.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaInAu2
_chemical_formula_sum   'Ba1 In1 Au2'
_cell_volume   114.28
_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
  Ba  Ba2  1  0.0  0.0  0.44  1.0
  In  In3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.93  1.0
  Au  Au1  1  0.0  0.0  0.96  1.0

data_BaInAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.39
_cell_length_b   4.84
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   116.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaInAu2
_chemical_formula_sum   'Ba2 In2 Au4'
_cell_volume   228.57
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  2  0.0  0.0  0.44  1.0
  In  In1  2  -0.0  0.0  0.0  1.0
  Au  Au2  2  -0.0  0.0  0.93  1.0
  Au  Au3  2  -0.0  0.0  0.96  1.0

Ba In Au Au
Ba In Au Au 0 1 o o o 0 1 o o + 0 3 o o - 0 3 o o o 0 2 o o - 0 2 o o o 1 3 o o - 2 3 o o o 