data_Cu(CO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   5.57
_cell_angle_alpha   111.19
_cell_angle_beta   111.19
_cell_angle_gamma   78.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu(CO)4
_chemical_formula_sum   'Cu2 C8 O8'
_cell_volume   235.0
_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
  Cu  Cu8  1  0.45  0.58  0.69  1.0
  Cu  Cu9  1  0.75  0.42  0.23  1.0
  C  C0  1  0.1  0.42  0.07  1.0
  C  C1  1  0.87  0.22  0.96  1.0
  C  C2  1  0.4  0.58  0.61  1.0
  C  C3  1  0.02  0.22  0.43  1.0
  C  C4  1  0.17  0.78  0.49  1.0
  C  C5  1  0.8  0.42  0.32  1.0
  C  C6  1  0.32  0.78  0.97  1.0
  C  C7  1  0.1  0.58  0.86  1.0
  O  O10  1  0.4  0.5  0.87  1.0
  O  O11  1  0.79  0.14  0.57  1.0
  O  O12  1  0.7  0.5  0.4  1.0
  O  O13  1  0.11  0.14  0.82  1.0
  O  O14  1  0.09  0.86  0.11  1.0
  O  O15  1  0.5  0.5  0.52  1.0
  O  O16  1  0.41  0.86  0.35  1.0
  O  O17  1  0.8  0.5  0.06  1.0

data_Cu(CO)4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.57
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   78.57
_cell_angle_beta   68.81
_cell_angle_gamma   68.81
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Cu(CO)4
_chemical_formula_sum   'Cu2 C8 O8'
_cell_volume   235.0
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Cu  Cu0  2  0.23  0.15  0.42  1.0
  C  C1  2  0.03  0.42  0.22  1.0
  C  C2  2  0.14  0.2  0.42  1.0
  C  C3  2  0.39  0.5  0.42  1.0
  C  C4  2  0.49  0.73  0.78  1.0
  O  O5  2  0.06  0.1  0.5  1.0
  O  O6  2  0.11  0.81  0.86  1.0
  O  O7  2  0.35  0.49  0.86  1.0
  O  O8  2  0.4  0.2  0.5  1.0

Cu Cu C C C C C C C C O O O O O O O O