data_ZrRu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   3.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRu2Cl
_chemical_formula_sum   'Zr1 Ru2 Cl1'
_cell_volume   66.7
_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  0.72  0.0  0.0  1.0
  Ru  Ru1  1  0.36  0.95  0.58  1.0
  Ru  Ru2  1  0.36  0.05  0.58  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_ZrRu2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   110.27
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRu2Cl
_chemical_formula_sum   'Zr1 Ru2 Cl1'
_cell_volume   66.7
_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  Zr0  1  -0.0  0.72  0.0  1.0
  Ru  Ru1  1  0.58  0.36  0.05  1.0
  Ru  Ru2  1  0.58  0.36  0.95  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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