data_Ni3Mo3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.8
_cell_length_b   7.8
_cell_length_c   7.8
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Mo3N
_chemical_formula_sum   'Ni12 Mo12 N4'
_cell_volume   335.89
_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
  Ni  Ni16  1  0.14  0.9  0.14  1.0
  Ni  Ni17  1  0.9  0.14  0.14  1.0
  Ni  Ni18  1  0.14  0.14  0.9  1.0
  Ni  Ni19  1  0.9  0.9  0.9  1.0
  Ni  Ni20  1  0.21  0.34  0.34  1.0
  Ni  Ni21  1  0.34  0.21  0.34  1.0
  Ni  Ni22  1  0.34  0.34  0.21  1.0
  Ni  Ni23  1  0.21  0.21  0.21  1.0
  Ni  Ni24  1  0.45  0.58  0.45  1.0
  Ni  Ni25  1  0.58  0.45  0.45  1.0
  Ni  Ni26  1  0.45  0.45  0.58  1.0
  Ni  Ni27  1  0.58  0.58  0.58  1.0
  Mo  Mo0  1  0.52  0.52  0.25  1.0
  Mo  Mo1  1  0.25  0.52  0.52  1.0
  Mo  Mo2  1  0.52  0.52  0.79  1.0
  Mo  Mo3  1  0.79  0.52  0.52  1.0
  Mo  Mo4  1  0.52  0.25  0.52  1.0
  Mo  Mo5  1  0.52  0.79  0.52  1.0
  Mo  Mo6  1  0.76  0.76  0.51  1.0
  Mo  Mo7  1  0.76  0.51  0.76  1.0
  Mo  Mo8  1  0.76  0.76  0.01  1.0
  Mo  Mo9  1  0.76  0.01  0.76  1.0
  Mo  Mo10  1  0.51  0.76  0.76  1.0
  Mo  Mo11  1  0.01  0.76  0.76  1.0
  N  N12  1  0.14  0.38  0.14  1.0
  N  N13  1  0.38  0.14  0.14  1.0
  N  N14  1  0.14  0.14  0.38  1.0
  N  N15  1  0.38  0.38  0.38  1.0

data_Ni3Mo3N
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.8
_cell_length_b   7.8
_cell_length_c   19.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ni3Mo3N
_chemical_formula_sum   'Ni36 Mo36 N12'
_cell_volume   1007.68
_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
  Ni  Ni0  9  0.04  0.09  0.5  1.0
  Ni  Ni1  9  0.09  0.04  0.7  1.0
  Ni  Ni2  9  0.16  0.08  0.94  1.0
  Ni  Ni3  3  0.0  0.0  0.1  1.0
  Ni  Ni4  3  0.0  0.0  0.42  1.0
  Ni  Ni5  3  0.0  0.0  0.79  1.0
  Mo  Mo6  9  0.08  0.17  0.16  1.0
  Mo  Mo7  9  0.09  0.18  0.39  1.0
  Mo  Mo8  9  0.17  0.08  0.32  1.0
  Mo  Mo9  9  0.18  0.09  0.57  1.0
  N  N10  9  0.08  0.16  0.78  1.0
  N  N11  3  0.0  0.0  0.62  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 N N N N
Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo N N N N 0 1 - + o 0 2 o + - 1 2 + o - 3 20 o o + 3 21 o + o 3 23 + o o 4 5 o o o 4 6 o o o 4 27 o o o 5 6 o o o 5 27 o o o 6 27 o o o 7 26 o o o 7 24 o o o 7 25 o o o 8 10 o o o 8 9 o o o 8 12 o o o 8 13 o o o 9 10 o o o 9 12 o o o 9 16 o o o 10 13 o o o 10 16 o o o 11 14 o o o 11 15 o o o 11 17 o o o 11 18 o o o 11 19 o o o 11 22 o o o 12 27 o o o 13 27 o o o 14 19 o o o 14 22 o o o 15 18 o o o 15 19 o o o 16 27 o o o 17 18 o o o 17 22 o o o 18 19 o o o 18 22 o o o 19 22 o o o 