data_[Fe4Cl4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6578]
_cell_length_b [6.4546]
_cell_length_c [5.7401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeClO]
_chemical_formula_sum '[Fe4 Cl4 O4]'
_cell_volume [227.6376]
_cell_formula_units_Z [4]
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  4  0.4956  0.6286  0.7082  1
  Cl  Cl1  4  0.2368  0.1033  0.3127  1
  O  O2  4  0.3812  0.6394  0.3404  1
]