data_[Fe2Se6]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.3735]
_cell_length_b [4.2565]
_cell_length_c [10.5216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [FeSe3]
_chemical_formula_sum '[Fe2 Se6]'
_cell_volume [195.7017]
_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  0.1437  0.7500  0.2541  1
  Se  Se1  2  0.0210  0.2500  0.1798  1
  Se  Se2  2  0.1693  0.7500  0.4630  1
  Se  Se3  2  0.3933  0.2500  0.8201  1
]