data_BaB2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.35
_cell_angle_alpha   114.12
_cell_angle_beta   114.12
_cell_angle_gamma   95.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB2Au
_chemical_formula_sum   'Ba1 B2 Au1'
_cell_volume   77.59
_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  Ba3  1  0.0  0.0  0.0  1.0
  B  B1  1  0.28  0.75  0.73  1.0
  B  B2  1  0.28  0.25  0.73  1.0
  Au  Au0  1  0.2  0.0  0.0  1.0

data_BaB2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.35
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   95.2
_cell_angle_beta   114.12
_cell_angle_gamma   114.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB2Au
_chemical_formula_sum   'Ba1 B2 Au1'
_cell_volume   77.59
_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  Ba0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.73  0.28  0.75  1.0
  B  B2  1  0.73  0.28  0.25  1.0
  Au  Au3  1  -0.0  0.2  0.0  1.0

Ba B B Au