data_YRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88
_cell_length_b   3.59
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   105.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YRuCl2
_chemical_formula_sum   'Y1 Ru1 Cl2'
_cell_volume   93.05
_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
  Y  Y3  1  0.27  0.0  0.88  1.0
  Ru  Ru2  1  0.33  0.8  0.95  1.0
  Cl  Cl0  1  0.23  0.8  0.53  1.0
  Cl  Cl1  1  0.28  0.0  0.66  1.0

data_YRuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.88
_cell_length_c   6.92
_cell_angle_alpha   105.08
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YRuCl2
_chemical_formula_sum   'Y1 Ru1 Cl2'
_cell_volume   93.05
_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
  Y  Y0  1  0.0  0.73  0.12  1.0
  Ru  Ru1  1  0.2  0.67  0.05  1.0
  Cl  Cl2  1  0.0  0.72  0.34  1.0
  Cl  Cl3  1  0.2  0.77  0.47  1.0

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