data_[Fe1Cu1I1Cl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7932]
_cell_length_b [5.9341]
_cell_length_c [6.5246]
_cell_angle_alpha [66.0337]
_cell_angle_beta [63.8556]
_cell_angle_gamma [89.7751]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeCuICl3]
_chemical_formula_sum '[Fe1 Cu1 I1 Cl3]'
_cell_volume [179.7527]
_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  0.7637  0.2648  0.4891  1
  Cu  Cu1  1  0.4992  0.4851  0.0118  1
  I  I2  1  0.3822  0.8822  0.7485  1
  Cl  Cl3  1  0.1248  0.1702  0.2469  1
  Cl  Cl4  1  0.6366  0.5787  0.2561  1
  Cl  Cl5  1  0.8434  0.3690  0.7477  1
]