data_Sb3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   4.25
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   109.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb3Au
_chemical_formula_sum   'Sb3 Au1'
_cell_volume   105.45
_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
  Sb  Sb1  1  0.15  0.12  0.57  1.0
  Sb  Sb2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.2  0.12  0.34  1.0
  Au  Au0  1  0.67  0.0  0.45  1.0

data_Sb3Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   5.06
_cell_length_c   5.2
_cell_angle_alpha   109.17
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb3Au
_chemical_formula_sum   'Sb3 Au1'
_cell_volume   105.45
_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
  Sb  Sb0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.88  0.8  0.66  1.0
  Sb  Sb2  1  0.88  0.85  0.43  1.0
  Au  Au3  1  0.0  0.33  0.55  1.0

Sb Sb Sb Au
Sb Sb Sb Au 0 2 o o o 0 3 - o o 1 2 o o o 1 3 - o - 2 3 o o o 