data_YRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   6.91
_cell_angle_alpha   152.08
_cell_angle_beta   145.82
_cell_angle_gamma   44.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YRuCl2
_chemical_formula_sum   'Y1 Ru1 Cl2'
_cell_volume   86.62
_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  0.1  1.0
  Ru  Ru2  1  0.67  0.0  0.18  1.0
  Cl  Cl0  1  0.0  0.03  0.09  1.0
  Cl  Cl1  1  0.0  0.0  0.2  1.0

data_YRuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.06
_cell_length_c   6.91
_cell_angle_alpha   107.09
_cell_angle_beta   103.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YRuCl2
_chemical_formula_sum   'Y1 Ru1 Cl2'
_cell_volume   86.62
_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  0.9  0.9  0.9  1.0
  Ru  Ru1  1  0.49  0.82  0.49  1.0
  Cl  Cl2  1  0.8  0.8  0.8  1.0
  Cl  Cl3  1  0.91  0.94  0.94  1.0

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