data_FeRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   4.57
_cell_angle_alpha   96.51
_cell_angle_beta   96.51
_cell_angle_gamma   27.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRuCl2
_chemical_formula_sum   'Fe1 Ru1 Cl2'
_cell_volume   89.39
_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
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.12  0.0  0.27  1.0
  Cl  Cl0  1  0.1  0.0  0.99  1.0
  Cl  Cl1  1  0.14  0.0  0.55  1.0

data_FeRuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.57
_cell_length_c   6.57
_cell_angle_alpha   96.51
_cell_angle_beta   103.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRuCl2
_chemical_formula_sum   'Fe1 Ru1 Cl2'
_cell_volume   89.39
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.27  0.12  1.0
  Cl  Cl2  1  0.0  0.55  0.14  1.0
  Cl  Cl3  1  0.0  0.99  0.1  1.0

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