data_NiC5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.49
_cell_length_b   6.53
_cell_length_c   6.53
_cell_angle_alpha   22.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiC5
_chemical_formula_sum   'Ni1 C5'
_cell_volume   40.13
_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  Ni5  1  0.24  0.0  0.52  1.0
  C  C0  1  0.0  0.0  0.2  1.0
  C  C1  1  0.0  0.0  0.45  1.0
  C  C2  1  0.0  0.0  0.76  1.0
  C  C3  1  0.24  0.0  0.36  1.0
  C  C4  1  0.24  0.0  0.87  1.0

data_NiC5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.49
_cell_length_b   2.52
_cell_length_c   6.53
_cell_angle_alpha   101.12
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiC5
_chemical_formula_sum   'Ni1 C5'
_cell_volume   40.13
_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  0.76  0.52  0.52  1.0
  C  C1  1  0.0  0.2  0.2  1.0
  C  C2  1  0.0  0.45  0.45  1.0
  C  C3  1  0.0  0.76  0.76  1.0
  C  C4  1  0.76  0.36  0.36  1.0
  C  C5  1  0.76  0.87  0.87  1.0

Ni C C C C C
Ni C C C C C 0 2 o o o 0 4 o o o 1 4 o o o 2 4 o o o 3 5 o o o 