data_CdB2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   5.57
_cell_angle_alpha   104.33
_cell_angle_beta   104.33
_cell_angle_gamma   70.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdB2Au
_chemical_formula_sum   'Cd1 B2 Au1'
_cell_volume   66.52
_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
  Cd  Cd3  1  0.0  0.0  0.0  1.0
  B  B1  1  0.32  0.0  0.96  1.0
  B  B2  1  0.93  0.0  0.34  1.0
  Au  Au0  1  0.13  0.0  0.65  1.0

data_CdB2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   5.57
_cell_angle_alpha   75.67
_cell_angle_beta   75.67
_cell_angle_gamma   70.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdB2Au
_chemical_formula_sum   'Cd1 B2 Au1'
_cell_volume   66.52
_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
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.07  0.0  0.34  1.0
  B  B2  1  0.68  0.0  0.96  1.0
  Au  Au3  1  0.87  0.0  0.65  1.0

Cd B B Au