data_AlB2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   3.85
_cell_angle_alpha   96.45
_cell_angle_beta   96.45
_cell_angle_gamma   50.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlB2Au
_chemical_formula_sum   'Al1 B2 Au1'
_cell_volume   49.95
_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
  Al  Al0  1  0.54  0.0  0.58  1.0
  B  B2  1  0.56  0.0  0.79  1.0
  B  B3  1  0.68  0.0  0.41  1.0
  Au  Au1  1  0.73  0.0  0.77  1.0

data_AlB2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   3.85
_cell_length_c   4.13
_cell_angle_alpha   96.45
_cell_angle_beta   115.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlB2Au
_chemical_formula_sum   'Al1 B2 Au1'
_cell_volume   49.95
_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
  Al  Al0  1  0.0  0.58  0.54  1.0
  B  B1  1  0.0  0.41  0.68  1.0
  B  B2  1  0.0  0.79  0.56  1.0
  Au  Au3  1  0.0  0.77  0.73  1.0

Al B B Au