data_[Fe6O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [6.3151]
_cell_length_b [6.3151]
_cell_length_c [17.8178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [FeO]
_chemical_formula_sum '[Fe6 O6]'
_cell_volume [615.3848]
_cell_formula_units_Z [6]
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  3  0.0000  0.6100  0.4974  1
  Fe  Fe1  2  0.3333  0.6667  0.3940  1
  Fe  Fe2  1  0.0000  0.0000  0.4070  1
  O  O3  6  0.1327  0.4108  0.5521  1
]