data_TaSn2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   3.12
_cell_angle_alpha   102.24
_cell_angle_beta   102.24
_cell_angle_gamma   112.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSn2Au
_chemical_formula_sum   'Ta1 Sn2 Au1'
_cell_volume   84.31
_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
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.97  0.33  0.44  1.0
  Sn  Sn2  1  0.97  0.67  0.44  1.0
  Au  Au0  1  0.13  0.0  0.0  1.0

data_TaSn2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   112.19
_cell_angle_beta   102.24
_cell_angle_gamma   102.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSn2Au
_chemical_formula_sum   'Ta1 Sn2 Au1'
_cell_volume   84.31
_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
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.44  0.97  0.33  1.0
  Sn  Sn2  1  0.44  0.97  0.67  1.0
  Au  Au3  1  0.0  0.13  0.0  1.0

Ta Sn Sn Au
Ta Sn Sn Au 0 3 o o o 0 1 - o o 0 2 - - - 1 2 o o o 2 3 + + + 