data_Ta22Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.7
_cell_length_b   10.7
_cell_length_c   10.7
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta22Os
_chemical_formula_sum   'Ta44 Os2'
_cell_volume   865.78
_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  0.42  0.4  0.73  1.0
  Ta  Ta3  1  0.42  0.73  0.4  1.0
  Ta  Ta4  1  0.71  0.73  0.73  1.0
  Ta  Ta5  1  0.71  0.4  0.4  1.0
  Ta  Ta6  1  0.73  0.71  0.73  1.0
  Ta  Ta7  1  0.4  0.71  0.4  1.0
  Ta  Ta8  1  0.73  0.42  0.4  1.0
  Ta  Ta9  1  0.4  0.42  0.73  1.0
  Ta  Ta10  1  0.73  0.4  0.42  1.0
  Ta  Ta11  1  0.4  0.73  0.42  1.0
  Ta  Ta12  1  0.4  0.4  0.71  1.0
  Ta  Ta13  1  0.73  0.73  0.71  1.0
  Ta  Ta14  1  0.93  0.62  0.51  1.0
  Ta  Ta15  1  0.93  0.51  0.62  1.0
  Ta  Ta16  1  0.2  0.62  0.62  1.0
  Ta  Ta17  1  0.2  0.51  0.51  1.0
  Ta  Ta18  1  0.62  0.62  0.2  1.0
  Ta  Ta19  1  0.51  0.51  0.2  1.0
  Ta  Ta20  1  0.62  0.51  0.93  1.0
  Ta  Ta21  1  0.51  0.62  0.93  1.0
  Ta  Ta22  1  0.62  0.93  0.51  1.0
  Ta  Ta23  1  0.51  0.93  0.62  1.0
  Ta  Ta24  1  0.51  0.2  0.51  1.0
  Ta  Ta25  1  0.62  0.2  0.62  1.0
  Ta  Ta26  1  0.35  0.16  0.35  1.0
  Ta  Ta27  1  0.35  0.53  0.35  1.0
  Ta  Ta28  1  0.35  0.35  0.53  1.0
  Ta  Ta29  1  0.35  0.35  0.16  1.0
  Ta  Ta30  1  0.53  0.35  0.35  1.0
  Ta  Ta31  1  0.16  0.35  0.35  1.0
  Ta  Ta32  1  0.56  0.56  0.75  1.0
  Ta  Ta33  1  0.56  0.56  0.38  1.0
  Ta  Ta34  1  0.56  0.38  0.56  1.0
  Ta  Ta35  1  0.56  0.75  0.56  1.0
  Ta  Ta36  1  0.38  0.56  0.56  1.0
  Ta  Ta37  1  0.75  0.56  0.56  1.0
  Ta  Ta38  1  0.67  0.89  0.67  1.0
  Ta  Ta39  1  0.67  0.67  0.89  1.0
  Ta  Ta40  1  0.89  0.67  0.67  1.0
  Ta  Ta41  1  0.89  0.89  0.89  1.0
  Ta  Ta42  1  0.67  0.46  0.67  1.0
  Ta  Ta43  1  0.67  0.67  0.46  1.0
  Ta  Ta44  1  0.46  0.67  0.67  1.0
  Ta  Ta45  1  0.46  0.46  0.46  1.0
  Os  Os0  1  0.78  0.78  0.78  1.0
  Os  Os1  1  0.0  0.0  0.0  1.0

data_Ta22Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   10.7
_cell_length_b   10.7
_cell_length_c   26.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ta22Os
_chemical_formula_sum   'Ta132 Os6'
_cell_volume   2597.33
_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  0.24  0.31  1.0
  Ta  Ta1  18  0.1  0.21  0.48  1.0
  Ta  Ta2  9  0.01  0.0  0.28  1.0
  Ta  Ta3  9  0.06  0.12  0.37  1.0
  Ta  Ta4  9  0.06  0.12  0.59  1.0
  Ta  Ta5  9  0.07  0.15  0.25  1.0
  Ta  Ta6  9  0.1  0.21  0.49  1.0
  Ta  Ta7  9  0.12  0.06  0.72  1.0
  Ta  Ta8  9  0.12  0.06  0.5  1.0
  Ta  Ta9  9  0.15  0.07  0.4  1.0
  Ta  Ta10  9  0.19  0.39  0.19  1.0
  Ta  Ta11  9  0.21  0.1  0.59  1.0
  Ta  Ta12  3  0.0  0.0  0.11  1.0
  Ta  Ta13  3  0.0  0.0  0.54  1.0
  Os  Os14  3  0.0  0.0  -0.0  1.0
  Os  Os15  3  0.0  0.0  0.22  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 Os Os
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 Os Os 0 7 o o o 0 10 o o o 0 32 o o o 0 34 o o o 1 9 o o o 1 5 o o o 1 31 o o o 1 34 o o o 2 4 o o o 2 11 o o o 2 36 o o o 2 37 o o o 2 38 o o o 2 44 o o o 3 8 o o o 3 6 o o o 3 31 o o o 3 32 o o o 4 11 o o o 4 36 o o o 4 37 o o o 4 38 o o o 4 44 o o o 5 9 o o o 5 31 o o o 5 34 o o o 6 8 o o o 6 31 o o o 6 32 o o o 7 10 o o o 7 32 o o o 7 34 o o o 8 31 o o o 8 32 o o o 9 31 o o o 9 34 o o o 10 32 o o o 10 34 o o o 11 36 o o o 11 37 o o o 11 38 o o o 11 44 o o o 12 13 o o o 14 34 o o o 15 26 o o o 15 25 o o o 16 31 o o o 17 28 o o o 17 25 o o o 18 19 o o o 20 21 o o o 22 26 o o o 22 28 o o o 23 32 o o o 24 29 o o o 24 27 o o o 25 43 o o o 26 43 o o o 27 29 o o o 28 43 o o o 30 42 o o o 30 40 o o o 31 43 o o o 32 43 o o o 33 42 o o o 33 41 o o o 34 43 o o o 35 40 o o o 35 41 o o o 36 44 o o o 37 44 o o o 38 44 o o o 39 44 o o o 39 45 + + + 