data_Mn3Mo3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.87
_cell_length_b   7.87
_cell_length_c   7.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Mo3C
_chemical_formula_sum   'Mn12 Mo12 C4'
_cell_volume   344.11
_cell_formula_units_Z   4
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  0.17  0.17  0.95  1.0
  Mn  Mn1  1  0.69  0.43  0.43  1.0
  Mn  Mn2  1  0.43  0.69  0.43  1.0
  Mn  Mn3  1  0.21  0.21  0.21  1.0
  Mn  Mn4  1  0.47  0.21  0.47  1.0
  Mn  Mn5  1  0.47  0.47  0.21  1.0
  Mn  Mn6  1  0.21  0.47  0.47  1.0
  Mn  Mn7  1  0.69  0.69  0.69  1.0
  Mn  Mn8  1  0.17  0.95  0.17  1.0
  Mn  Mn9  1  0.95  0.17  0.17  1.0
  Mn  Mn10  1  0.95  0.95  0.95  1.0
  Mn  Mn11  1  0.43  0.43  0.69  1.0
  Mo  Mo12  1  0.78  0.78  0.58  1.0
  Mo  Mo13  1  0.78  0.78  0.98  1.0
  Mo  Mo14  1  0.56  0.56  0.2  1.0
  Mo  Mo15  1  0.2  0.56  0.56  1.0
  Mo  Mo16  1  0.93  0.56  0.56  1.0
  Mo  Mo17  1  0.56  0.56  0.93  1.0
  Mo  Mo18  1  0.78  0.58  0.78  1.0
  Mo  Mo19  1  0.56  0.93  0.56  1.0
  Mo  Mo20  1  0.78  0.98  0.78  1.0
  Mo  Mo21  1  0.58  0.78  0.78  1.0
  Mo  Mo22  1  0.56  0.2  0.56  1.0
  Mo  Mo23  1  0.98  0.78  0.78  1.0
  C  C24  1  0.17  0.17  0.39  1.0
  C  C25  1  0.39  0.17  0.17  1.0
  C  C26  1  0.17  0.39  0.17  1.0
  C  C27  1  0.39  0.39  0.39  1.0

data_Mn3Mo3C
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.87
_cell_length_b   7.87
_cell_length_c   19.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn3Mo3C
_chemical_formula_sum   'Mn36 Mo36 C12'
_cell_volume   1032.34
_cell_formula_units_Z   12
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  9  0.09  0.91  0.48  1.0
  Mn  Mn1  9  0.15  0.07  0.9  1.0
  Mn  Mn2  9  0.17  0.09  0.61  1.0
  Mn  Mn3  3  0.0  0.0  0.05  1.0
  Mn  Mn4  3  0.0  0.0  0.31  1.0
  Mn  Mn5  3  0.0  0.0  0.79  1.0
  Mo  Mo6  9  0.07  0.13  0.15  1.0
  Mo  Mo7  9  0.09  0.55  0.98  1.0
  Mo  Mo8  9  0.13  0.07  0.29  1.0
  Mo  Mo9  9  0.21  0.79  0.23  1.0
  C  C10  9  0.07  0.15  0.76  1.0
  C  C11  3  0.0  0.0  0.61  1.0

Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo C C C C