data_FeRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   7.18
_cell_angle_alpha   92.74
_cell_angle_beta   92.74
_cell_angle_gamma   59.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRuCl2
_chemical_formula_sum   'Fe1 Ru1 Cl2'
_cell_volume   79.38
_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  0.69  0.0  0.08  1.0
  Ru  Ru3  1  0.64  0.0  0.27  1.0
  Cl  Cl0  1  0.61  0.0  0.69  1.0
  Cl  Cl1  1  0.79  0.0  0.72  1.0

data_FeRuCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.58
_cell_length_b   6.18
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   92.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeRuCl2
_chemical_formula_sum   'Fe2 Ru2 Cl4'
_cell_volume   158.82
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.31  0.0  0.92  1.0
  Ru  Ru1  2  0.36  0.0  0.73  1.0
  Cl  Cl2  2  0.21  0.0  0.28  1.0
  Cl  Cl3  2  0.39  0.0  0.31  1.0

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