data_CrRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17
_cell_length_b   7.17
_cell_length_c   7.17
_cell_angle_alpha   155.53
_cell_angle_beta   147.46
_cell_angle_gamma   41.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRuCl2
_chemical_formula_sum   'Cr1 Ru1 Cl2'
_cell_volume   81.89
_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
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.71  1.0
  Cl  Cl0  1  0.52  0.0  0.81  1.0
  Cl  Cl1  1  0.0  0.01  0.9  1.0

data_CrRuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.02
_cell_length_c   7.17
_cell_angle_alpha   106.27
_cell_angle_beta   102.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRuCl2
_chemical_formula_sum   'Cr1 Ru1 Cl2'
_cell_volume   81.89
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.71  0.71  1.0
  Cl  Cl2  1  0.0  0.81  0.29  1.0
  Cl  Cl3  1  0.99  0.9  0.9  1.0

Cr Ru Cl Cl