data_SbAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   116.87
_cell_angle_beta   116.87
_cell_angle_gamma   116.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbAu3
_chemical_formula_sum   'Sb1 Au3'
_cell_volume   80.83
_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  Sb3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.78  0.01  1.0
  Au  Au1  1  0.4  0.61  0.01  1.0
  Au  Au2  1  0.6  0.61  0.01  1.0

data_SbAu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   116.87
_cell_angle_beta   100.31
_cell_angle_gamma   100.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbAu3
_chemical_formula_sum   'Sb1 Au3'
_cell_volume   80.83
_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
  Au  Au1  1  0.01  0.41  0.4  1.0
  Au  Au2  1  0.01  0.61  0.4  1.0
  Au  Au3  1  0.01  0.01  0.23  1.0

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