data_IrC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   7.33
_cell_angle_alpha   104.34
_cell_angle_beta   104.34
_cell_angle_gamma   45.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrC
_chemical_formula_sum   'Ir3 C3'
_cell_volume   67.63
_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
  Ir  Ir3  1  0.92  0.0  0.66  1.0
  Ir  Ir4  1  0.97  0.0  0.75  1.0
  Ir  Ir5  1  0.03  0.0  0.13  1.0
  C  C0  1  0.25  0.0  0.61  1.0
  C  C1  1  0.93  0.0  0.21  1.0
  C  C2  1  0.04  0.0  0.64  1.0

data_IrC
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   3.68
_cell_length_c   7.33
_cell_angle_alpha   104.34
_cell_angle_beta   90.0
_cell_angle_gamma   112.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrC
_chemical_formula_sum   'Ir3 C3'
_cell_volume   67.63
_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
  Ir  Ir0  1  0.0  0.03  0.25  1.0
  Ir  Ir1  1  0.0  0.08  0.34  1.0
  Ir  Ir2  1  0.0  0.97  0.87  1.0
  C  C3  1  0.0  0.07  0.79  1.0
  C  C4  1  0.0  0.75  0.39  1.0
  C  C5  1  0.0  0.96  0.36  1.0

Ir Ir Ir C C C
Ir Ir Ir C C C 0 5 + o o 0 1 o o o 2 4 - o o 3 5 o o o 