data_Fe2CuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.13
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   94.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CuCl
_chemical_formula_sum   'Fe2 Cu1 Cl1'
_cell_volume   60.56
_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  0.74  0.57  0.24  1.0
  Fe  Fe3  1  0.93  0.57  0.9  1.0
  Cu  Cu1  1  0.33  0.0  0.07  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Fe2CuCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.15
_cell_length_c   6.16
_cell_angle_alpha   94.49
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CuCl
_chemical_formula_sum   'Fe2 Cu1 Cl1'
_cell_volume   60.56
_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  0.43  0.07  0.1  1.0
  Fe  Fe1  1  0.43  0.26  0.76  1.0
  Cu  Cu2  1  0.0  0.67  0.93  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Fe Fe Cu Cl
Fe Fe Cu Cl 0 2 o o o 0 2 o + o 0 2 + + o 0 3 + o o 0 3 + + o 0 1 o o - 1 3 + + + 2 3 o o o 