data_TcP4H36(C6Br)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.02
_cell_length_b   9.02
_cell_length_c   9.02
_cell_angle_alpha   116.75
_cell_angle_beta   116.75
_cell_angle_gamma   95.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcP4H36(C6Br)2
_chemical_formula_sum   'Tc1 P4 H36 C12 Br2'
_cell_volume   540.83
_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
  Tc  Tc54  1  0.0  0.0  0.0  1.0
  P  P50  1  0.03  0.97  0.42  1.0
  P  P51  1  0.69  0.69  0.62  1.0
  P  P52  1  0.97  0.03  0.42  1.0
  P  P53  1  0.03  0.03  0.67  1.0
  H  H14  1  0.95  0.24  0.21  1.0
  H  H15  1  0.02  0.77  0.66  1.0
  H  H16  1  0.71  0.07  0.67  1.0
  H  H17  1  0.31  0.78  0.29  1.0
  H  H18  1  0.95  0.04  0.76  1.0
  H  H19  1  0.05  0.22  0.21  1.0
  H  H20  1  0.77  0.02  0.66  1.0
  H  H21  1  0.66  0.02  0.72  1.0
  H  H22  1  0.05  0.42  0.76  1.0
  H  H23  1  0.26  0.26  0.71  1.0
  H  H24  1  0.44  0.77  0.34  1.0
  H  H25  1  0.51  0.78  0.83  1.0
  H  H26  1  0.74  0.07  0.33  1.0
  H  H27  1  0.47  0.53  0.34  1.0
  H  H28  1  0.96  0.29  0.38  1.0
  H  H29  1  0.07  0.71  0.67  1.0
  H  H30  1  0.22  0.05  0.21  1.0
  H  H31  1  0.42  0.05  0.76  1.0
  H  H32  1  0.69  0.67  0.29  1.0
  H  H33  1  0.49  0.67  0.83  1.0
  H  H34  1  0.07  0.74  0.33  1.0
  H  H35  1  0.96  0.71  0.71  1.0
  H  H36  1  0.47  0.47  0.76  1.0
  H  H37  1  0.02  0.66  0.72  1.0
  H  H38  1  0.24  0.95  0.21  1.0
  H  H39  1  0.71  0.96  0.71  1.0
  H  H40  1  0.53  0.47  0.34  1.0
  H  H41  1  0.78  0.31  0.29  1.0
  H  H42  1  0.66  0.98  0.38  1.0
  H  H43  1  0.77  0.44  0.34  1.0
  H  H44  1  0.78  0.51  0.83  1.0
  H  H45  1  0.67  0.69  0.29  1.0
  H  H46  1  0.04  0.95  0.76  1.0
  H  H47  1  0.98  0.66  0.38  1.0
  H  H48  1  0.29  0.96  0.38  1.0
  H  H49  1  0.67  0.49  0.83  1.0
  C  C2  1  0.31  0.19  0.39  1.0
  C  C3  1  0.52  0.52  0.04  1.0
  C  C4  1  0.54  0.42  0.44  1.0
  C  C5  1  0.15  0.19  0.61  1.0
  C  C6  1  0.21  0.79  0.01  1.0
  C  C7  1  0.19  0.15  0.61  1.0
  C  C8  1  0.19  0.31  0.39  1.0
  C  C9  1  0.21  0.21  0.09  1.0
  C  C10  1  0.42  0.54  0.44  1.0
  C  C11  1  0.54  0.58  0.66  1.0
  C  C12  1  0.79  0.21  0.01  1.0
  C  C13  1  0.58  0.54  0.66  1.0
  Br  Br0  1  0.0  0.0  0.49  1.0
  Br  Br1  1  0.0  0.0  0.6  1.0

data_TcP4H36(C6Br)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   12.1
_cell_length_b   13.37
_cell_length_c   9.02
_cell_angle_alpha   90.0
_cell_angle_beta   132.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcP4H36(C6Br)2
_chemical_formula_sum   'Tc2 P8 H72 C24 Br4'
_cell_volume   1081.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Tc  Tc0  2  0.0  0.0  0.0  1.0
  P  P1  4  -0.0  0.03  0.58  1.0
  P  P2  2  0.31  0.0  0.38  1.0
  P  P3  2  0.47  0.5  0.33  1.0
  H  H4  4  0.0  0.47  0.66  1.0
  H  H5  4  0.01  0.04  0.24  1.0
  H  H6  4  0.09  0.16  0.67  1.0
  H  H7  4  0.11  0.18  0.33  1.0
  H  H8  4  0.11  0.13  0.34  1.0
  H  H9  4  0.16  0.13  0.29  1.0
  H  H10  4  0.16  0.18  0.28  1.0
  H  H11  4  0.18  0.16  0.62  1.0
  H  H12  4  0.26  0.32  0.24  1.0
  H  H13  4  0.32  0.01  0.71  1.0
  H  H14  4  0.35  0.14  0.17  1.0
  H  H15  4  0.36  0.42  0.79  1.0
  H  H16  4  0.37  0.34  0.62  1.0
  H  H17  4  0.4  0.16  0.66  1.0
  H  H18  4  0.41  0.35  0.79  1.0
  H  H19  4  0.42  0.09  0.17  1.0
  H  H20  4  0.46  0.24  0.71  1.0
  H  H21  2  0.03  0.5  0.24  1.0
  H  H22  2  0.24  0.5  0.29  1.0
  C  C23  4  -0.0  0.21  0.99  1.0
  C  C24  4  0.02  0.44  0.56  1.0
  C  C25  4  0.25  0.44  0.61  1.0
  C  C26  4  0.33  0.48  0.39  1.0
  C  C27  4  0.44  0.02  0.34  1.0
  C  C28  2  0.29  0.5  0.91  1.0
  C  C29  2  0.48  0.0  0.96  1.0
  Br  Br30  2  0.0  0.0  0.4  1.0
  Br  Br31  2  0.0  0.0  0.51  1.0

Tc P P P P H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C Br Br
Tc P P P P H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C Br Br 0 9 - o - 0 10 o o o 0 37 o - - 0 48 o o o 0 21 o o o 1 53 o + o 1 3 - + o 2 31 o o o 2 18 o o o 2 52 o o o 2 50 o o o 2 49 o o o 2 43 o o o 2 30 o o o 2 26 o o o 3 53 + o o 4 54 o o o 4 9 - o o 4 37 o - o 5 10 + o o 5 19 o o o 5 51 o o o 6 20 o o o 6 37 o o o 7 11 o o o 8 15 o o o 8 39 o o o 9 11 o o o 9 37 + - o 9 48 + o + 10 47 o o o 10 48 o o o 12 30 o - o 12 22 o o o 13 19 - o o 13 28 o o o 13 26 - o o 13 35 - o o 13 46 o o o 13 44 o o o 13 14 o o o 13 45 o o + 14 46 o o o 14 44 o o o 14 22 o o o 16 24 o o o 16 22 o + o 17 33 o - o 18 31 o o o 18 48 o o o 18 49 o o o 19 32 o o o 21 29 o - o 21 41 o o o 21 48 o o o 22 39 o - o 22 46 o o o 22 44 o o o 22 30 o - o 22 51 o o + 23 36 o o o 23 42 o o o 24 27 o o o 25 38 - o o 26 28 + o o 27 52 o o o 27 50 o o o 27 40 o o o 29 39 o o o 29 45 o o o 31 43 o o o 31 48 o o o 32 34 o o o 35 40 o o o 36 42 o o o 37 48 o + + 41 48 o o o 44 46 o o o 47 48 o o o 50 52 o o o 