data_[Fe3Se4]
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 [P-1]
_cell_length_a [3.6806]
_cell_length_b [6.0916]
_cell_length_c [6.8026]
_cell_angle_alpha [66.8502]
_cell_angle_beta [79.5412]
_cell_angle_gamma [79.5741]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe3Se4]
_chemical_formula_sum '[Fe3 Se4]'
_cell_volume [136.8929]
_cell_formula_units_Z [1]
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  0.0809  0.1875  0.5325  1.0
  Fe  Fe1  1  0.5000  0.5000  0.5000  1.0
  Se  Se2  2  0.0579  0.5694  0.2443  1.0
  Se  Se3  2  0.4023  0.0320  0.2761  1.0
]