data_Ta22Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.74
_cell_length_b   10.74
_cell_length_c   10.74
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta22Au
_chemical_formula_sum   'Ta44 Au2'
_cell_volume   875.09
_cell_formula_units_Z   2
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  Ta2  1  0.64  0.97  0.54  1.0
  Ta  Ta3  1  0.54  0.97  0.64  1.0
  Ta  Ta4  1  0.54  0.22  0.54  1.0
  Ta  Ta5  1  0.64  0.22  0.64  1.0
  Ta  Ta6  1  0.97  0.64  0.54  1.0
  Ta  Ta7  1  0.97  0.54  0.64  1.0
  Ta  Ta8  1  0.22  0.64  0.64  1.0
  Ta  Ta9  1  0.22  0.54  0.54  1.0
  Ta  Ta10  1  0.64  0.64  0.22  1.0
  Ta  Ta11  1  0.54  0.54  0.22  1.0
  Ta  Ta12  1  0.64  0.54  0.97  1.0
  Ta  Ta13  1  0.54  0.64  0.97  1.0
  Ta  Ta14  1  0.44  0.42  0.74  1.0
  Ta  Ta15  1  0.74  0.42  0.44  1.0
  Ta  Ta16  1  0.44  0.76  0.44  1.0
  Ta  Ta17  1  0.74  0.76  0.74  1.0
  Ta  Ta18  1  0.44  0.74  0.42  1.0
  Ta  Ta19  1  0.74  0.44  0.42  1.0
  Ta  Ta20  1  0.74  0.74  0.76  1.0
  Ta  Ta21  1  0.44  0.44  0.76  1.0
  Ta  Ta22  1  0.76  0.74  0.74  1.0
  Ta  Ta23  1  0.76  0.44  0.44  1.0
  Ta  Ta24  1  0.42  0.44  0.74  1.0
  Ta  Ta25  1  0.42  0.74  0.44  1.0
  Ta  Ta26  1  0.42  0.59  0.59  1.0
  Ta  Ta27  1  0.77  0.59  0.59  1.0
  Ta  Ta28  1  0.59  0.59  0.77  1.0
  Ta  Ta29  1  0.59  0.59  0.42  1.0
  Ta  Ta30  1  0.59  0.42  0.59  1.0
  Ta  Ta31  1  0.59  0.77  0.59  1.0
  Ta  Ta32  1  0.39  0.39  0.56  1.0
  Ta  Ta33  1  0.39  0.39  0.21  1.0
  Ta  Ta34  1  0.21  0.39  0.39  1.0
  Ta  Ta35  1  0.56  0.39  0.39  1.0
  Ta  Ta36  1  0.39  0.56  0.39  1.0
  Ta  Ta37  1  0.39  0.21  0.39  1.0
  Ta  Ta38  1  0.69  0.69  0.9  1.0
  Ta  Ta39  1  0.9  0.69  0.69  1.0
  Ta  Ta40  1  0.9  0.9  0.9  1.0
  Ta  Ta41  1  0.69  0.9  0.69  1.0
  Ta  Ta42  1  0.69  0.69  0.49  1.0
  Ta  Ta43  1  0.49  0.69  0.69  1.0
  Ta  Ta44  1  0.49  0.49  0.49  1.0
  Ta  Ta45  1  0.69  0.49  0.69  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.8  0.8  0.8  1.0

data_Ta22Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   10.74
_cell_length_b   10.74
_cell_length_c   26.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ta22Au
_chemical_formula_sum   'Ta132 Au6'
_cell_volume   2625.26
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  18  0.07  0.25  0.28  1.0
  Ta  Ta1  18  0.1  0.21  0.47  1.0
  Ta  Ta2  9  0.01  0.01  0.25  1.0
  Ta  Ta3  9  0.06  0.12  0.35  1.0
  Ta  Ta4  9  0.06  0.12  0.55  1.0
  Ta  Ta5  9  0.07  0.14  0.24  1.0
  Ta  Ta6  9  0.11  0.21  0.45  1.0
  Ta  Ta7  9  0.12  0.06  0.67  1.0
  Ta  Ta8  9  0.12  0.06  0.47  1.0
  Ta  Ta9  9  0.14  0.07  0.37  1.0
  Ta  Ta10  9  0.19  0.38  0.17  1.0
  Ta  Ta11  9  0.21  0.11  0.57  1.0
  Ta  Ta12  3  0.0  0.0  0.1  1.0
  Ta  Ta13  3  0.0  0.0  0.51  1.0
  Au  Au14  3  0.0  0.0  0.0  1.0
  Au  Au15  3  0.0  0.0  0.2  1.0

Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Au Au
Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Au Au 0 1 o o o 2 30 o o o 2 33 o o o 2 3 o o o 3 28 o o o 4 5 o o o 6 7 o o o 6 24 o o o 7 30 o o o 7 34 o o o 8 9 o o o 8 27 o o o 9 33 o o o 9 34 o o o 10 11 o o o 12 22 o o o 12 19 o o o 12 24 o o o 12 28 o o o 13 17 o o o 13 21 o o o 13 27 o o o 13 28 o o o 14 23 o o o 14 16 o o o 14 24 o o o 14 27 o o o 15 18 o o o 15 20 o o o 15 36 o o o 15 37 o o o 15 39 o o o 15 45 o o o 16 23 o o o 16 24 o o o 16 27 o o o 17 21 o o o 17 27 o o o 17 28 o o o 18 20 o o o 18 36 o o o 18 37 o o o 18 39 o o o 18 45 o o o 19 22 o o o 19 24 o o o 19 28 o o o 20 36 o o o 20 37 o o o 20 39 o o o 20 45 o o o 21 27 o o o 21 28 o o o 22 24 o o o 22 28 o o o 23 24 o o o 23 27 o o o 24 42 o o o 24 28 o o o 24 27 o o o 25 43 o o o 25 40 o o o 26 41 o o o 26 43 o o o 27 42 o o o 27 28 o o o 28 42 o o o 29 41 o o o 29 40 o o o 30 34 o o o 30 33 o o o 30 42 o o o 31 35 o o o 31 32 o o o 32 35 o o o 33 42 o o o 33 34 o o o 34 42 o o o 38 45 o o o 38 44 + + + 