data_ZrRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   3.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRuCl2
_chemical_formula_sum   'Zr1 Ru1 Cl2'
_cell_volume   63.69
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.03  0.0  0.0  1.0
  Cl  Cl0  1  0.52  0.54  0.7  1.0
  Cl  Cl1  1  0.52  0.46  0.7  1.0

data_ZrRuCl2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.4
_cell_length_b   4.33
_cell_length_c   4.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrRuCl2
_chemical_formula_sum   'Zr1 Ru1 Cl2'
_cell_volume   63.7
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.03  1.0
  Cl  Cl2  2  0.7  0.46  0.52  1.0

Zr Ru Cl Cl