data_CoCuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   30.96
_cell_angle_beta   30.96
_cell_angle_gamma   30.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoCuCl2
_chemical_formula_sum   'Co1 Cu1 Cl2'
_cell_volume   64.6
_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
  Co  Co2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.28  1.0
  Cl  Cl0  1  0.0  0.0  0.71  1.0
  Cl  Cl1  1  0.0  0.0  0.86  1.0

data_CoCuCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.01
_cell_length_b   3.47
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   107.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CoCuCl2
_chemical_formula_sum   'Co2 Cu2 Cl4'
_cell_volume   129.19
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Co  Co0  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  -0.0  0.0  0.72  1.0
  Cl  Cl2  2  -0.0  0.0  0.29  1.0
  Cl  Cl3  2  -0.0  0.0  0.14  1.0

Co Cu Cl Cl