data_Ni3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   6.76
_cell_length_c   4.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3C
_chemical_formula_sum   'Ni12 C4'
_cell_volume   148.14
_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  Ni4  1  0.21  0.69  0.72  1.0
  Ni  Ni5  1  0.25  0.07  0.5  1.0
  Ni  Ni6  1  0.68  0.69  0.95  1.0
  Ni  Ni7  1  0.72  0.07  0.73  1.0
  Ni  Ni8  1  0.86  0.49  0.43  1.0
  Ni  Ni9  1  0.61  0.27  0.66  1.0
  Ni  Ni10  1  0.32  0.89  0.79  1.0
  Ni  Ni11  1  0.07  0.87  0.01  1.0
  Ni  Ni12  1  0.07  0.27  0.01  1.0
  Ni  Ni13  1  0.32  0.49  0.79  1.0
  Ni  Ni14  1  0.61  0.87  0.66  1.0
  Ni  Ni15  1  0.86  0.89  0.43  1.0
  C  C0  1  0.35  0.69  0.98  1.0
  C  C1  1  0.05  0.07  0.2  1.0
  C  C2  1  0.88  0.69  0.24  1.0
  C  C3  1  0.58  0.07  0.47  1.0

data_Ni3C
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.45
_cell_length_b   4.93
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ni3C
_chemical_formula_sum   'Ni12 C4'
_cell_volume   148.14
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Ni0  2  0.21  0.39  0.11  1.0
  Ni  Ni1  2  0.21  0.39  0.51  1.0
  Ni  Ni2  2  0.27  0.79  0.69  1.0
  Ni  Ni3  2  0.43  0.14  0.89  1.0
  Ni  Ni4  2  0.43  0.14  0.49  1.0
  Ni  Ni5  2  0.5  0.75  0.31  1.0
  C  C6  2  0.02  0.42  0.31  1.0
  C  C7  2  0.24  0.12  0.69  1.0

Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni C C C C