data_Ni6Mo6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72
_cell_length_b   7.72
_cell_length_c   7.72
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni6Mo6C
_chemical_formula_sum   'Ni12 Mo12 C2'
_cell_volume   325.21
_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
  Ni  Ni14  1  0.09  0.09  0.82  1.0
  Ni  Ni15  1  0.55  0.37  0.37  1.0
  Ni  Ni16  1  0.37  0.55  0.37  1.0
  Ni  Ni17  1  0.55  0.55  0.55  1.0
  Ni  Ni18  1  0.28  0.28  0.1  1.0
  Ni  Ni19  1  0.09  0.82  0.09  1.0
  Ni  Ni20  1  0.82  0.09  0.09  1.0
  Ni  Ni21  1  0.82  0.82  0.82  1.0
  Ni  Ni22  1  0.37  0.37  0.55  1.0
  Ni  Ni23  1  0.1  0.1  0.1  1.0
  Ni  Ni24  1  0.28  0.1  0.28  1.0
  Ni  Ni25  1  0.1  0.28  0.28  1.0
  Mo  Mo2  1  0.57  0.73  0.73  1.0
  Mo  Mo3  1  0.73  0.73  0.89  1.0
  Mo  Mo4  1  0.73  0.57  0.73  1.0
  Mo  Mo5  1  0.16  0.46  0.46  1.0
  Mo  Mo6  1  0.46  0.46  0.76  1.0
  Mo  Mo7  1  0.46  0.16  0.46  1.0
  Mo  Mo8  1  0.89  0.73  0.73  1.0
  Mo  Mo9  1  0.73  0.73  0.57  1.0
  Mo  Mo10  1  0.73  0.89  0.73  1.0
  Mo  Mo11  1  0.46  0.76  0.46  1.0
  Mo  Mo12  1  0.76  0.46  0.46  1.0
  Mo  Mo13  1  0.46  0.46  0.16  1.0
  C  C0  1  0.0  0.0  0.0  1.0
  C  C1  1  0.73  0.73  0.73  1.0

data_Ni6Mo6C
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.72
_cell_length_b   7.72
_cell_length_c   18.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ni6Mo6C
_chemical_formula_sum   'Ni36 Mo36 C6'
_cell_volume   975.63
_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
  Ni  Ni0  9  0.06  0.12  0.57  1.0
  Ni  Ni1  9  0.12  0.06  0.78  1.0
  Ni  Ni2  9  0.18  0.09  1.0  1.0
  Ni  Ni3  3  0.0  0.0  0.18  1.0
  Ni  Ni4  3  0.0  0.0  0.45  1.0
  Ni  Ni5  3  0.0  0.0  0.9  1.0
  Mo  Mo6  9  0.05  0.11  0.22  1.0
  Mo  Mo7  9  0.1  0.2  0.44  1.0
  Mo  Mo8  9  0.11  0.05  0.32  1.0
  Mo  Mo9  9  0.2  0.1  0.64  1.0
  C  C10  3  0.0  0.0  0.0  1.0
  C  C11  3  0.0  0.0  0.27  1.0

Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo C C