data_Mn20(MoC2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45
_cell_length_b   7.45
_cell_length_c   7.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn20(MoC2)3
_chemical_formula_sum   'Mn20 Mo3 C6'
_cell_volume   291.89
_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  0.04  0.04  0.49  1.0
  Mn  Mn1  1  0.04  0.49  0.04  1.0
  Mn  Mn2  1  0.49  0.04  0.04  1.0
  Mn  Mn3  1  0.49  0.49  0.49  1.0
  Mn  Mn4  1  0.49  0.49  0.04  1.0
  Mn  Mn5  1  0.49  0.04  0.49  1.0
  Mn  Mn6  1  0.04  0.49  0.49  1.0
  Mn  Mn7  1  0.04  0.04  0.04  1.0
  Mn  Mn8  1  0.79  0.79  0.0  1.0
  Mn  Mn9  1  0.79  0.26  0.47  1.0
  Mn  Mn10  1  0.26  0.79  0.47  1.0
  Mn  Mn11  1  0.79  0.47  0.26  1.0
  Mn  Mn12  1  0.79  0.0  0.79  1.0
  Mn  Mn13  1  0.26  0.47  0.79  1.0
  Mn  Mn14  1  0.47  0.79  0.26  1.0
  Mn  Mn15  1  0.47  0.26  0.79  1.0
  Mn  Mn16  1  0.0  0.79  0.79  1.0
  Mn  Mn17  1  0.47  0.47  0.0  1.0
  Mn  Mn18  1  0.47  0.0  0.47  1.0
  Mn  Mn19  1  0.0  0.47  0.47  1.0
  Mo  Mo20  1  0.0  0.0  0.0  1.0
  Mo  Mo21  1  0.9  0.9  0.9  1.0
  Mo  Mo22  1  0.63  0.63  0.63  1.0
  C  C23  1  0.26  0.26  0.66  1.0
  C  C24  1  0.26  0.87  0.26  1.0
  C  C25  1  0.87  0.26  0.26  1.0
  C  C26  1  0.26  0.26  0.87  1.0
  C  C27  1  0.26  0.66  0.26  1.0
  C  C28  1  0.66  0.26  0.26  1.0

data_Mn20(MoC2)3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.45
_cell_length_b   7.45
_cell_length_c   18.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn20(MoC2)3
_chemical_formula_sum   'Mn60 Mo9 C18'
_cell_volume   875.66
_cell_formula_units_Z   3
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  18  0.04  0.28  0.49  1.0
  Mn  Mn1  9  0.03  0.52  0.48  1.0
  Mn  Mn2  9  0.07  0.14  0.14  1.0
  Mn  Mn3  9  0.18  0.35  0.35  1.0
  Mn  Mn4  9  0.18  0.37  0.33  1.0
  Mn  Mn5  3  0.0  0.0  0.51  1.0
  Mn  Mn6  3  0.0  0.0  0.96  1.0
  Mo  Mo7  3  0.0  0.0  0.0  1.0
  Mo  Mo8  3  0.0  0.0  0.1  1.0
  Mo  Mo9  3  0.0  0.0  0.37  1.0
  C  C10  9  0.07  0.54  0.27  1.0
  C  C11  9  0.2  0.4  0.53  1.0

Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mo Mo Mo C C C C C C
Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mo Mo Mo C C C C C C 0 12 - o o 0 16 o - o 0 25 - o o 0 9 - o o 0 24 o - o 0 10 o - o 1 25 - o o 1 11 - o o 1 8 - o o 1 26 o o - 1 13 o o - 1 16 o o - 2 24 o - o 2 14 o - o 2 26 o o - 2 12 o o - 2 8 o - o 2 15 o o - 3 23 o o o 3 15 o o o 3 13 o o o 3 27 o o o 3 10 o o o 3 28 o o o 3 11 o o o 3 9 o o o 3 14 o o o 3 22 o o o 4 17 o o o 4 22 o o - 5 18 o o o 5 22 o - o 6 19 o o o 6 22 - o o 7 20 o o o 8 21 o o - 9 25 o o o 9 11 o o o 10 24 o o o 10 14 o o o 11 25 o o o 12 21 o - o 13 26 o o o 13 15 o o o 14 24 o o o 15 26 o o o 16 21 - o o 17 22 o o - 18 22 o - o 19 22 - o o 23 26 o o o 24 27 o o o 25 28 o o o 