data_NiC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiC3
_chemical_formula_sum   'Ni2 C6'
_cell_volume   81.14
_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  Ni6  1  0.0  0.34  0.42  1.0
  Ni  Ni7  1  0.03  0.17  0.27  1.0
  C  C0  1  0.0  0.83  0.27  1.0
  C  C1  1  0.31  0.1  0.27  1.0
  C  C2  1  0.69  0.1  0.27  1.0
  C  C3  1  0.03  0.68  0.42  1.0
  C  C4  1  0.72  0.42  0.42  1.0
  C  C5  1  0.34  0.42  0.42  1.0

data_NiC3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NiC3
_chemical_formula_sum   'Ni2 C6'
_cell_volume   81.14
_cell_formula_units_Z   2
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  0.01  0.91  0.92  1.0
  C  C1  2  0.01  0.42  0.08  1.0
  C  C2  2  0.29  0.84  0.92  1.0
  C  C3  2  0.32  0.16  0.08  1.0

Ni Ni C C C C C C
Ni Ni C C C C C C 0 4 - o o 0 5 o o o 0 6 - o o 0 1 o o o 0 7 o o o 1 4 - o o 1 3 o o o 1 2 o - o 1 7 o o o 2 5 o o o 2 3 o + o 3 4 o o o 3 7 o o o 4 6 o o o 5 6 - o o 6 7 o o o 