data_CoCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.63
_cell_length_b   10.63
_cell_length_c   10.63
_cell_angle_alpha   163.01
_cell_angle_beta   163.01
_cell_angle_gamma   24.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoCl2
_chemical_formula_sum   'Co2 Cl4'
_cell_volume   102.43
_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
  Co  Co4  1  0.0  0.57  0.2  1.0
  Co  Co5  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.57  0.0  0.58  1.0
  Cl  Cl1  1  0.0  0.0  0.01  1.0
  Cl  Cl2  1  0.57  0.0  0.81  1.0
  Cl  Cl3  1  0.0  0.0  0.78  1.0

data_CoCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   10.63
_cell_angle_alpha   98.49
_cell_angle_beta   98.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoCl2
_chemical_formula_sum   'Co2 Cl4'
_cell_volume   102.43
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.37  0.57  0.37  1.0
  Cl  Cl2  1  0.19  0.0  0.76  1.0
  Cl  Cl3  1  0.22  0.0  0.22  1.0
  Cl  Cl4  1  0.42  0.0  0.99  1.0
  Cl  Cl5  1  0.99  0.0  0.99  1.0

Co Co Cl Cl Cl Cl
Co Co Cl Cl Cl Cl 0 5 o + o 0 5 o o - 1 3 o o o 1 2 - o - 1 4 - o - 1 5 o o - 2 3 + o + 2 4 o o o 2 5 + o o 3 4 - o - 3 5 o o - 4 4 + o + 4 4 o + + 