data_CoRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   146.35
_cell_angle_beta   146.35
_cell_angle_gamma   48.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoRuCl2
_chemical_formula_sum   'Co1 Ru1 Cl2'
_cell_volume   67.48
_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  0.51  1.0
  Ru  Ru3  1  0.0  0.75  0.76  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.75  0.0  0.76  1.0

data_CoRuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   6.04
_cell_angle_alpha   106.82
_cell_angle_beta   106.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoRuCl2
_chemical_formula_sum   'Co1 Ru1 Cl2'
_cell_volume   67.48
_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  Co0  1  0.49  0.0  0.49  1.0
  Ru  Ru1  1  0.99  0.75  0.99  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.24  0.0  0.99  1.0

Co Ru Cl Cl
Co Ru Cl Cl 0 1 o o o 0 1 o - - 0 1 o - o 0 3 - o - 0 3 - o o 0 3 o o o 0 0 + o + 0 0 o + + 0 2 o o o 0 2 o o + 1 2 o + + 2 3 - o - 