data_NiRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   3.19
_cell_angle_alpha   106.24
_cell_angle_beta   106.24
_cell_angle_gamma   104.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiRuCl2
_chemical_formula_sum   'Ni1 Ru1 Cl2'
_cell_volume   65.06
_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
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.97  0.0  0.0  1.0
  Cl  Cl0  1  0.48  0.07  0.0  1.0
  Cl  Cl1  1  0.48  0.93  0.0  1.0

data_NiRuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   104.99
_cell_angle_beta   106.24
_cell_angle_gamma   106.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiRuCl2
_chemical_formula_sum   'Ni1 Ru1 Cl2'
_cell_volume   65.06
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.97  0.0  1.0
  Cl  Cl2  1  0.0  0.48  0.93  1.0
  Cl  Cl3  1  0.0  0.48  0.07  1.0

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