data_Cr2RuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   2.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2RuCl
_chemical_formula_sum   'Cr2 Ru1 Cl1'
_cell_volume   56.68
_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
  Cr  Cr1  1  0.37  0.8  0.44  1.0
  Cr  Cr2  1  0.37  0.2  0.44  1.0
  Ru  Ru3  1  0.75  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Cr2RuCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   105.18
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2RuCl
_chemical_formula_sum   'Cr2 Ru1 Cl1'
_cell_volume   56.68
_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
  Cr  Cr0  1  0.44  0.37  0.2  1.0
  Cr  Cr1  1  0.44  0.37  0.8  1.0
  Ru  Ru2  1  -0.0  0.75  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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