data_Fe2RuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   2.93
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2RuCl
_chemical_formula_sum   'Fe2 Ru1 Cl1'
_cell_volume   60.05
_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  Fe1  1  0.19  0.47  0.51  1.0
  Fe  Fe2  1  0.69  0.0  0.11  1.0
  Ru  Ru3  1  0.19  0.47  0.8  1.0
  Cl  Cl0  1  0.22  0.0  0.61  1.0

data_Fe2RuCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   3.01
_cell_length_c   6.81
_cell_angle_alpha   90.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2RuCl
_chemical_formula_sum   'Fe2 Ru1 Cl1'
_cell_volume   60.05
_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  0.31  0.89  1.0
  Fe  Fe1  1  0.53  0.81  0.49  1.0
  Ru  Ru2  1  0.53  0.81  0.2  1.0
  Cl  Cl3  1  0.0  0.78  0.39  1.0

Fe Fe Ru Cl