data_MnGe4H24C8(S5N)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.85
_cell_length_b   9.85
_cell_length_c   9.85
_cell_angle_alpha   121.99
_cell_angle_beta   121.99
_cell_angle_gamma   86.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnGe4H24C8(S5N)2
_chemical_formula_sum   'Mn1 Ge4 H24 C8 S10 N2'
_cell_volume   654.33
_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
  Mn  Mn36  1  0.0  0.0  0.17  1.0
  Ge  Ge8  1  0.69  0.42  0.69  1.0
  Ge  Ge9  1  0.08  0.35  0.86  1.0
  Ge  Ge10  1  0.65  0.08  0.47  1.0
  Ge  Ge11  1  0.13  0.69  0.31  1.0
  H  H12  1  0.99  0.38  0.81  1.0
  H  H13  1  0.01  0.17  0.81  1.0
  H  H14  1  0.88  0.55  0.07  1.0
  H  H15  1  0.12  0.01  0.07  1.0
  H  H16  1  0.63  0.27  0.09  1.0
  H  H17  1  0.37  0.28  0.09  1.0
  H  H18  1  0.21  0.68  0.68  1.0
  H  H19  1  0.35  0.32  0.68  1.0
  H  H20  1  0.69  0.77  0.67  1.0
  H  H21  1  0.31  0.79  0.67  1.0
  H  H22  1  0.7  0.25  0.77  1.0
  H  H23  1  0.08  0.52  0.94  1.0
  H  H24  1  0.25  0.85  0.23  1.0
  H  H25  1  0.52  0.92  0.4  1.0
  H  H26  1  0.99  0.09  0.5  1.0
  H  H27  1  0.01  0.46  0.5  1.0
  H  H28  1  0.45  0.57  0.49  1.0
  H  H29  1  0.1  0.43  0.49  1.0
  H  H30  1  0.51  0.41  0.08  1.0
  H  H31  1  0.49  0.15  0.08  1.0
  H  H32  1  0.77  0.9  0.1  1.0
  H  H33  1  0.23  0.65  0.1  1.0
  H  H34  1  0.4  0.77  0.36  1.0
  H  H35  1  0.6  0.79  0.36  1.0
  C  C0  1  0.84  0.14  0.46  1.0
  C  C1  1  0.16  0.41  0.46  1.0
  C  C2  1  0.97  0.73  0.14  1.0
  C  C3  1  0.8  0.04  0.31  1.0
  C  C4  1  0.73  0.58  0.86  1.0
  C  C5  1  0.04  0.2  0.03  1.0
  C  C6  1  0.36  0.93  0.71  1.0
  C  C7  1  0.64  0.62  0.71  1.0
  S  S39  1  0.4  0.69  0.44  1.0
  S  S40  1  0.38  0.08  0.61  1.0
  S  S41  1  0.25  0.25  0.88  1.0
  S  S42  1  0.52  0.53  0.04  1.0
  S  S43  1  0.78  0.0  0.22  1.0
  S  S44  1  0.78  0.0  0.95  1.0
  S  S45  1  0.53  0.48  0.29  1.0
  S  S46  1  0.25  0.3  0.12  1.0
  S  S47  1  0.86  0.4  0.56  1.0
  S  S48  1  0.92  0.38  0.73  1.0
  N  N37  1  0.0  0.78  0.58  1.0
  N  N38  1  0.0  0.0  0.0  1.0

data_MnGe4H24C8(S5N)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.55
_cell_length_b   9.55
_cell_length_c   9.85
_cell_angle_alpha   119.01
_cell_angle_beta   119.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnGe4H24C8(S5N)2
_chemical_formula_sum   'Mn1 Ge4 H24 C8 S10 N2'
_cell_volume   654.33
_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
  Mn  Mn0  1  0.83  0.0  0.83  1.0
  Ge  Ge1  1  0.39  0.69  0.52  1.0
  Ge  Ge2  1  0.49  0.35  0.57  1.0
  Ge  Ge3  1  0.61  0.08  0.25  1.0
  Ge  Ge4  1  0.73  0.42  0.42  1.0
  H  H5  1  0.07  0.15  0.56  1.0
  H  H6  1  0.08  0.57  0.54  1.0
  H  H7  1  0.09  0.77  0.78  1.0
  H  H8  1  0.11  0.79  0.43  1.0
  H  H9  1  0.18  0.27  0.81  1.0
  H  H10  1  0.19  0.28  0.56  1.0
  H  H11  1  0.33  0.41  0.84  1.0
  H  H12  1  0.36  0.17  0.37  1.0
  H  H13  1  0.41  0.77  0.8  1.0
  H  H14  1  0.43  0.79  0.03  1.0
  H  H15  1  0.48  0.25  0.18  1.0
  H  H16  1  0.48  0.55  0.36  1.0
  H  H17  1  0.53  0.92  0.05  1.0
  H  H18  1  0.55  0.65  0.78  1.0
  H  H19  1  0.57  0.38  0.56  1.0
  H  H20  1  0.58  0.52  0.66  1.0
  H  H21  1  0.59  0.09  0.58  1.0
  H  H22  1  0.63  0.85  0.88  1.0
  H  H23  1  0.64  0.32  0.98  1.0
  H  H24  1  0.79  0.9  0.57  1.0
  H  H25  1  0.94  0.01  0.06  1.0
  H  H26  1  0.94  0.43  0.04  1.0
  H  H27  1  0.97  0.46  0.98  1.0
  H  H28  1  0.99  0.68  0.2  1.0
  C  C29  1  0.16  0.2  0.21  1.0
  C  C30  1  0.22  0.93  0.58  1.0
  C  C31  1  0.6  0.73  0.57  1.0
  C  C32  1  0.68  0.14  0.53  1.0
  C  C33  1  0.72  0.58  0.45  1.0
  C  C34  1  0.74  0.04  0.54  1.0
  C  C35  1  0.91  0.62  0.54  1.0
  C  C36  1  0.96  0.41  0.12  1.0
  S  S37  1  0.05  0.0  0.83  1.0
  S  S38  1  0.18  0.3  0.43  1.0
  S  S39  1  0.18  0.48  0.71  1.0
  S  S40  1  0.25  0.69  0.65  1.0
  S  S41  1  0.38  0.25  0.63  1.0
  S  S42  1  0.47  0.08  0.85  1.0
  S  S43  1  0.48  0.53  0.01  1.0
  S  S44  1  0.65  0.38  0.57  1.0
  S  S45  1  0.78  0.0  0.56  1.0
  S  S46  1  0.84  0.4  0.7  1.0
  N  N47  1  0.0  0.0  0.0  1.0
  N  N48  1  0.19  0.78  0.19  1.0

Mn Ge Ge Ge Ge 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 S S S S S S S S S S N N
Mn Ge Ge Ge Ge 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 S S S S S S S S S S N N 0 42 - o - 0 48 o o o 0 8 o o o 1 33 o o o 1 15 o o o 1 36 o o o 2 5 - o o 2 6 o o o 2 16 o o o 2 39 o o o 3 18 o - o 3 15 o o o 4 7 - o o 4 31 - o o 4 37 o o o 5 46 o o o 5 6 + o o 5 16 + o o 6 34 o o + 7 33 o o - 7 31 o o o 7 15 o o - 8 48 o o o 8 34 o o o 9 24 o o o 9 23 o o o 10 39 o o - 10 44 o o o 10 24 o o o 10 43 o o o 11 22 o o o 11 14 o o o 11 47 o o o 12 30 o o o 12 38 o o o 12 40 o o + 13 37 o o o 13 36 o o o 13 21 o o o 13 42 o + o 14 35 o o o 16 26 o o + 17 26 o o o 17 27 o o o 18 27 o o o 18 28 o o o 19 32 o o o 19 29 o o o 20 22 o o o 21 37 o o o 21 36 o o o 22 30 o o o 23 40 o o o 23 43 o o o 25 41 o + o 25 42 o + - 27 37 o o o 29 32 o o o 32 41 o o o 33 36 o o o 34 48 o o o 34 44 o o o 35 38 o + o 42 48 + o + 45 46 o o o 