data_MnTc22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.93
_cell_length_b   9.93
_cell_length_c   9.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTc22
_chemical_formula_sum   'Mn2 Tc44'
_cell_volume   692.4
_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
  Mn  Mn0  1  0.51  0.51  0.51  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.83  0.64  0.4  1.0
  Tc  Tc3  1  0.83  0.4  0.64  1.0
  Tc  Tc4  1  0.22  0.4  0.4  1.0
  Tc  Tc5  1  0.22  0.64  0.64  1.0
  Tc  Tc6  1  0.4  0.22  0.4  1.0
  Tc  Tc7  1  0.64  0.22  0.64  1.0
  Tc  Tc8  1  0.4  0.83  0.64  1.0
  Tc  Tc9  1  0.64  0.83  0.4  1.0
  Tc  Tc10  1  0.4  0.64  0.83  1.0
  Tc  Tc11  1  0.64  0.4  0.83  1.0
  Tc  Tc12  1  0.64  0.64  0.22  1.0
  Tc  Tc13  1  0.4  0.4  0.22  1.0
  Tc  Tc14  1  0.71  0.13  0.91  1.0
  Tc  Tc15  1  0.71  0.91  0.13  1.0
  Tc  Tc16  1  0.34  0.13  0.13  1.0
  Tc  Tc17  1  0.34  0.91  0.91  1.0
  Tc  Tc18  1  0.13  0.13  0.34  1.0
  Tc  Tc19  1  0.91  0.91  0.34  1.0
  Tc  Tc20  1  0.13  0.91  0.71  1.0
  Tc  Tc21  1  0.91  0.13  0.71  1.0
  Tc  Tc22  1  0.13  0.71  0.91  1.0
  Tc  Tc23  1  0.91  0.71  0.13  1.0
  Tc  Tc24  1  0.91  0.34  0.91  1.0
  Tc  Tc25  1  0.13  0.34  0.13  1.0
  Tc  Tc26  1  0.53  0.57  0.53  1.0
  Tc  Tc27  1  0.53  0.49  0.53  1.0
  Tc  Tc28  1  0.53  0.53  0.49  1.0
  Tc  Tc29  1  0.53  0.53  0.57  1.0
  Tc  Tc30  1  0.49  0.53  0.53  1.0
  Tc  Tc31  1  0.57  0.53  0.53  1.0
  Tc  Tc32  1  0.02  0.02  0.98  1.0
  Tc  Tc33  1  0.02  0.02  0.06  1.0
  Tc  Tc34  1  0.02  0.06  0.02  1.0
  Tc  Tc35  1  0.02  0.98  0.02  1.0
  Tc  Tc36  1  0.06  0.02  0.02  1.0
  Tc  Tc37  1  0.98  0.02  0.02  1.0
  Tc  Tc38  1  0.27  0.76  0.27  1.0
  Tc  Tc39  1  0.27  0.27  0.76  1.0
  Tc  Tc40  1  0.76  0.27  0.27  1.0
  Tc  Tc41  1  0.76  0.76  0.76  1.0
  Tc  Tc42  1  0.27  0.78  0.27  1.0
  Tc  Tc43  1  0.27  0.27  0.78  1.0
  Tc  Tc44  1  0.78  0.27  0.27  1.0
  Tc  Tc45  1  0.78  0.78  0.78  1.0

data_MnTc22
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.93
_cell_length_b   9.93
_cell_length_c   24.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnTc22
_chemical_formula_sum   'Mn6 Tc132'
_cell_volume   2077.19
_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
  Mn  Mn0  3  0.0  0.0  0.0  1.0
  Mn  Mn1  3  0.0  0.0  0.49  1.0
  Tc  Tc2  18  0.0  0.21  0.08  1.0
  Tc  Tc3  18  0.13  0.44  0.04  1.0
  Tc  Tc4  9  0.01  0.5  0.24  1.0
  Tc  Tc5  9  0.01  0.03  0.97  1.0
  Tc  Tc6  9  0.01  0.03  0.45  1.0
  Tc  Tc7  9  0.03  0.01  0.48  1.0
  Tc  Tc8  9  0.03  0.01  0.99  1.0
  Tc  Tc9  9  0.05  0.52  0.61  1.0
  Tc  Tc10  9  0.07  0.14  0.8  1.0
  Tc  Tc11  9  0.12  0.06  0.66  1.0
  Tc  Tc12  9  0.17  0.34  0.56  1.0
  Tc  Tc13  9  0.19  0.81  0.17  1.0
  Tc  Tc14  3  0.0  0.0  0.22  1.0
  Tc  Tc15  3  0.0  0.0  0.24  1.0

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