data_TiSbAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   135.12
_cell_angle_beta   135.12
_cell_angle_gamma   65.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSbAu2
_chemical_formula_sum   'Ti1 Sb1 Au2'
_cell_volume   76.31
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.0  0.0  0.53  1.0
  Au  Au0  1  0.05  0.0  0.26  1.0
  Au  Au1  1  0.0  0.05  0.26  1.0

data_TiSbAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   122.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiSbAu2
_chemical_formula_sum   'Ti2 Sb2 Au4'
_cell_volume   152.63
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Sb  Sb1  2  0.47  0.0  0.47  1.0
  Au  Au2  4  0.26  0.47  0.79  1.0

Ti Sb Au Au
Ti Sb Au Au 0 3 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 