data_Re2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   108.36
_cell_angle_beta   108.36
_cell_angle_gamma   111.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2C
_chemical_formula_sum   'Re4 C2'
_cell_volume   69.84
_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
  Re  Re2  1  0.95  0.68  0.0  1.0
  Re  Re3  1  0.68  0.95  0.52  1.0
  Re  Re4  1  0.58  0.95  0.0  1.0
  Re  Re5  1  0.05  0.68  0.52  1.0
  C  C0  1  0.0  0.0  0.78  1.0
  C  C1  1  0.0  0.0  0.26  1.0

data_Re2C
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   108.36
_cell_angle_beta   108.36
_cell_angle_gamma   111.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2C
_chemical_formula_sum   'Re4 C2'
_cell_volume   69.84
_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
  Re  Re0  1  0.05  0.68  0.52  1.0
  Re  Re1  1  0.58  0.95  -0.0  1.0
  Re  Re2  1  0.68  0.95  0.52  1.0
  Re  Re3  1  0.95  0.68  -0.0  1.0
  C  C4  1  0.0  0.0  0.26  1.0
  C  C5  1  0.0  0.0  0.78  1.0

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