data_[Fe4Se4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1375]
_cell_length_b [5.4898]
_cell_length_c [6.1111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9537]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeSeO4]
_chemical_formula_sum '[Fe4 Se4 O16]'
_cell_volume [306.5116]
_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  0.2500  0.2500  0.5000  1
  Se  Se1  4  0.0000  0.0538  0.2500  1
  O  O2  8  0.0281  0.2573  0.4688  1
  O  O3  8  0.2039  0.0150  0.2332  1
]