data_NiC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   2.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiC2
_chemical_formula_sum   'Ni3 C6'
_cell_volume   71.96
_cell_formula_units_Z   3
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  0.13  0.41  1.0
  Ni  Ni7  1  0.71  0.57  0.41  1.0
  Ni  Ni8  1  0.0  0.0  0.0  1.0
  C  C0  1  0.44  0.0  0.41  1.0
  C  C1  1  0.28  0.25  0.41  1.0
  C  C2  1  0.99  0.45  0.41  1.0
  C  C3  1  0.42  0.0  0.0  1.0
  C  C4  1  0.29  0.96  0.0  1.0
  C  C5  1  0.0  0.74  0.0  1.0

data_NiC2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiC2
_chemical_formula_sum   'Ni3 C6'
_cell_volume   71.96
_cell_formula_units_Z   3
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  Ni0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.41  -0.0  0.13  1.0
  Ni  Ni2  1  0.41  0.71  0.57  1.0
  C  C3  1  0.0  0.42  0.0  1.0
  C  C4  1  0.0  0.0  0.74  1.0
  C  C5  1  0.0  0.29  0.96  1.0
  C  C6  1  0.41  0.28  0.25  1.0
  C  C7  1  0.41  0.44  0.0  1.0
  C  C8  1  0.41  0.99  0.45  1.0

Ni Ni Ni C C C C C C
Ni Ni Ni C C C C C C 0 2 o o o 0 4 o o o 0 5 - o o 1 4 o o o 1 5 o o o 1 8 + o o 1 8 + o + 2 8 o - o 3 7 o - o 3 6 o o o 5 8 + o o 6 7 o - o 7 8 o o o 