data_Ni3C2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3C2
_chemical_formula_sum   'Ni3 C2'
_cell_volume   45.18
_cell_formula_units_Z   1
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  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.6  0.92  0.34  1.0
  Ni  Ni4  1  0.0  0.85  0.75  1.0
  C  C0  1  0.6  0.92  0.26  1.0
  C  C1  1  0.0  0.85  0.83  1.0

data_Ni3C2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3C2
_chemical_formula_sum   'Ni3 C2'
_cell_volume   45.18
_cell_formula_units_Z   1
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  0.85  0.75  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.6  0.92  0.34  1.0
  C  C3  1  -0.0  0.85  0.83  1.0
  C  C4  1  0.6  0.92  0.26  1.0

Ni Ni Ni C C
Ni Ni Ni C C 0 4 o - - 1 3 o o o 2 4 o o o 