data_YRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.19
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   93.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YRuCl2
_chemical_formula_sum   'Y1 Ru1 Cl2'
_cell_volume   80.48
_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
  Y  Y3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.92  0.0  0.3  1.0
  Cl  Cl0  1  0.93  0.1  0.25  1.0
  Cl  Cl1  1  0.91  0.1  0.36  1.0

data_YRuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.19
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   93.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YRuCl2
_chemical_formula_sum   'Y1 Ru1 Cl2'
_cell_volume   80.48
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.92  0.0  0.3  1.0
  Cl  Cl2  1  0.91  0.1  0.36  1.0
  Cl  Cl3  1  0.93  0.1  0.25  1.0

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