data_LaRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.55
_cell_angle_alpha   91.86
_cell_angle_beta   91.86
_cell_angle_gamma   36.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaRuCl2
_chemical_formula_sum   'La1 Ru1 Cl2'
_cell_volume   110.43
_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
  La  La2  1  0.14  0.0  0.25  1.0
  Ru  Ru3  1  0.13  0.0  0.91  1.0
  Cl  Cl0  1  0.71  0.0  0.12  1.0
  Cl  Cl1  1  0.17  0.0  0.04  1.0

data_LaRuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   5.55
_cell_length_c   5.78
_cell_angle_alpha   91.86
_cell_angle_beta   108.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaRuCl2
_chemical_formula_sum   'La1 Ru1 Cl2'
_cell_volume   110.43
_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
  La  La0  1  0.0  0.25  0.14  1.0
  Ru  Ru1  1  0.0  0.91  0.13  1.0
  Cl  Cl2  1  0.0  0.04  0.17  1.0
  Cl  Cl3  1  0.0  0.12  0.71  1.0

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