data_TaReAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   5.16
_cell_angle_alpha   97.35
_cell_angle_beta   97.35
_cell_angle_gamma   32.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaReAu2
_chemical_formula_sum   'Ta1 Re1 Au2'
_cell_volume   67.74
_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  0.99  0.0  0.32  1.0
  Re  Re2  1  0.46  0.0  0.53  1.0
  Au  Au0  1  0.32  0.0  0.09  1.0
  Au  Au1  1  0.84  0.0  0.84  1.0

data_TaReAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.97
_cell_length_c   5.16
_cell_angle_alpha   97.35
_cell_angle_beta   90.0
_cell_angle_gamma   106.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaReAu2
_chemical_formula_sum   'Ta1 Re1 Au2'
_cell_volume   67.74
_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  0.01  0.68  1.0
  Re  Re1  1  0.0  0.54  0.47  1.0
  Au  Au2  1  0.0  0.16  0.16  1.0
  Au  Au3  1  0.0  0.68  0.91  1.0

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