data_[Fe1Cu2Cl1]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.0102]
_cell_length_b [3.1305]
_cell_length_c [6.4822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [FeCu2Cl]
_chemical_formula_sum '[Fe1 Cu2 Cl1]'
_cell_volume [61.0826]
_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  0.0000  0.5000  0.4530  1
  Cu  Cu1  1  0.0000  0.5000  0.0599  1
  Cu  Cu2  1  0.5000  0.0000  0.2505  1
  Cl  Cl3  1  0.5000  0.5000  0.7366  1
]