data_Cu3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Cl
_chemical_formula_sum   'Cu3 Cl1'
_cell_volume   57.77
_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
  Cu  Cu1  1  0.58  0.0  0.59  1.0
  Cu  Cu2  1  0.0  0.0  0.74  1.0
  Cu  Cu3  1  0.58  0.0  0.89  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Cu3Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Cl
_chemical_formula_sum   'Cu3 Cl1'
_cell_volume   57.77
_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
  Cu  Cu0  1  0.0  0.0  0.74  1.0
  Cu  Cu1  1  0.58  0.0  0.59  1.0
  Cu  Cu2  1  0.58  0.0  0.89  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Cu Cu Cu Cl
Cu Cu Cu Cl 0 1 + o o 1 2 - o o 1 3 o o + 2 3 + o + 