data_[Fe2Se2O8]
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 [Pmn2_1]
_cell_length_a [6.1927]
_cell_length_b [5.0540]
_cell_length_c [4.9234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [FeSeO4]
_chemical_formula_sum '[Fe2 Se2 O8]'
_cell_volume [154.0911]
_cell_formula_units_Z [2]
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  2  0.0000  0.0677  0.9628  1.0
  Se  Se1  2  0.0000  0.6607  0.5243  1.0
  O  O2  4  0.2105  0.8327  0.6624  1.0
  O  O3  2  0.0000  0.3503  0.6273  1.0
  O  O4  2  0.0000  0.6911  0.1888  1.0
]