data_TaSbAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   135.64
_cell_angle_beta   135.64
_cell_angle_gamma   64.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSbAu2
_chemical_formula_sum   'Ta1 Sb1 Au2'
_cell_volume   78.06
_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
  Ta  Ta3  1  0.06  0.0  0.3  1.0
  Sb  Sb2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.61  1.0
  Au  Au1  1  0.0  0.06  0.3  1.0

data_TaSbAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   5.45
_cell_angle_alpha   112.18
_cell_angle_beta   112.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSbAu2
_chemical_formula_sum   'Ta1 Sb1 Au2'
_cell_volume   78.06
_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
  Ta  Ta0  1  0.7  0.0  0.75  1.0
  Sb  Sb1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.39  0.0  0.39  1.0
  Au  Au3  1  0.75  0.06  0.75  1.0

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