data_Cu4H3C2N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   10.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu4H3C2N5
_chemical_formula_sum   'Cu8 H6 C4 N10'
_cell_volume   299.67
_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  Cu4  1  0.41  0.82  0.57  1.0
  Cu  Cu5  1  0.21  0.82  0.57  1.0
  Cu  Cu6  1  0.81  0.24  0.57  1.0
  Cu  Cu7  1  0.0  0.25  0.73  1.0
  Cu  Cu8  1  0.0  0.63  0.04  1.0
  Cu  Cu9  1  0.6  0.05  0.04  1.0
  Cu  Cu10  1  0.4  0.05  0.04  1.0
  Cu  Cu11  1  0.81  0.62  0.2  1.0
  H  H12  1  0.0  0.28  0.42  1.0
  H  H13  1  0.17  0.73  0.42  1.0
  H  H14  1  0.83  0.73  0.42  1.0
  H  H15  1  0.98  0.14  0.89  1.0
  H  H16  1  0.65  0.14  0.89  1.0
  H  H17  1  0.81  0.59  0.89  1.0
  C  C0  1  0.81  0.62  0.29  1.0
  C  C1  1  0.0  0.0  0.84  1.0
  C  C2  1  0.0  0.25  0.77  1.0
  C  C3  1  0.0  0.0  0.31  1.0
  N  N18  1  0.0  0.0  0.57  1.0
  N  N19  1  0.0  0.25  0.78  1.0
  N  N20  1  0.81  0.62  0.58  1.0
  N  N21  1  0.0  0.0  0.55  1.0
  N  N22  1  0.0  0.25  0.58  1.0
  N  N23  1  0.0  0.0  0.04  1.0
  N  N24  1  0.81  0.62  0.25  1.0
  N  N25  1  0.0  0.25  0.05  1.0
  N  N26  1  0.0  0.0  0.02  1.0
  N  N27  1  0.81  0.62  0.05  1.0

data_Cu4H3C2N5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   10.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu4H3C2N5
_chemical_formula_sum   'Cu8 H6 C4 N10'
_cell_volume   299.67
_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  Cu0  1  0.0  0.25  0.73  1.0
  Cu  Cu1  1  0.0  0.63  0.04  1.0
  Cu  Cu2  1  0.21  0.82  0.57  1.0
  Cu  Cu3  1  0.4  0.05  0.04  1.0
  Cu  Cu4  1  0.41  0.82  0.57  1.0
  Cu  Cu5  1  0.6  0.05  0.04  1.0
  Cu  Cu6  1  0.81  0.24  0.57  1.0
  Cu  Cu7  1  0.81  0.62  0.2  1.0
  H  H8  1  0.0  0.28  0.42  1.0
  H  H9  1  0.17  0.73  0.42  1.0
  H  H10  1  0.65  0.14  0.89  1.0
  H  H11  1  0.81  0.59  0.89  1.0
  H  H12  1  0.83  0.73  0.42  1.0
  H  H13  1  0.98  0.14  0.89  1.0
  C  C14  1  0.0  0.0  0.31  1.0
  C  C15  1  0.0  0.0  0.84  1.0
  C  C16  1  0.0  0.25  0.77  1.0
  C  C17  1  0.81  0.62  0.29  1.0
  N  N18  1  0.0  0.0  0.02  1.0
  N  N19  1  0.0  0.0  0.04  1.0
  N  N20  1  0.0  0.0  0.55  1.0
  N  N21  1  0.0  0.0  0.57  1.0
  N  N22  1  0.0  0.25  0.05  1.0
  N  N23  1  0.0  0.25  0.58  1.0
  N  N24  1  0.0  0.25  0.78  1.0
  N  N25  1  0.81  0.62  0.05  1.0
  N  N26  1  0.81  0.62  0.25  1.0
  N  N27  1  0.81  0.62  0.58  1.0

Cu Cu Cu Cu Cu Cu Cu Cu H H H H H H C C C C N N N N N N N N N N