data_Mo12C17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43
_cell_length_b   7.43
_cell_length_c   7.43
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo12C17
_chemical_formula_sum   'Mo12 C17'
_cell_volume   315.8
_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
  Mo  Mo17  1  0.02  0.02  0.26  1.0
  Mo  Mo18  1  0.27  0.27  0.97  1.0
  Mo  Mo19  1  0.98  0.02  0.32  1.0
  Mo  Mo20  1  0.02  0.98  0.32  1.0
  Mo  Mo21  1  0.26  0.02  0.02  1.0
  Mo  Mo22  1  0.97  0.27  0.27  1.0
  Mo  Mo23  1  0.32  0.98  0.02  1.0
  Mo  Mo24  1  0.32  0.02  0.98  1.0
  Mo  Mo25  1  0.02  0.26  0.02  1.0
  Mo  Mo26  1  0.27  0.97  0.27  1.0
  Mo  Mo27  1  0.02  0.32  0.98  1.0
  Mo  Mo28  1  0.98  0.32  0.02  1.0
  C  C0  1  0.15  0.15  0.11  1.0
  C  C1  1  0.14  0.14  0.39  1.0
  C  C2  1  0.14  0.86  0.18  1.0
  C  C3  1  0.86  0.14  0.18  1.0
  C  C4  1  0.11  0.15  0.15  1.0
  C  C5  1  0.39  0.14  0.14  1.0
  C  C6  1  0.18  0.14  0.86  1.0
  C  C7  1  0.18  0.86  0.14  1.0
  C  C8  1  0.15  0.11  0.15  1.0
  C  C9  1  0.14  0.39  0.14  1.0
  C  C10  1  0.86  0.18  0.14  1.0
  C  C11  1  0.14  0.18  0.86  1.0
  C  C12  1  0.44  0.44  0.44  1.0
  C  C13  1  0.85  0.85  0.15  1.0
  C  C14  1  0.85  0.15  0.85  1.0
  C  C15  1  0.15  0.85  0.85  1.0
  C  C16  1  0.0  0.0  0.0  1.0

data_Mo12C17
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.13
_cell_length_b   12.13
_cell_length_c   7.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mo12C17
_chemical_formula_sum   'Mo36 C51'
_cell_volume   947.41
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Mo  Mo0  18  0.2  0.45  0.77  1.0
  Mo  Mo1  9  0.1  0.2  0.17  1.0
  Mo  Mo2  9  0.16  0.08  0.1  1.0
  C  C3  18  0.08  0.2  0.06  1.0
  C  C4  9  0.01  0.03  0.13  1.0
  C  C5  9  0.17  0.08  0.23  1.0
  C  C6  9  0.21  0.1  0.95  1.0
  C  C7  3  0.0  0.0  0.0  1.0
  C  C8  3  0.0  0.0  0.44  1.0

Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo C C C C C C C C C C C C C C C C C