data_[Fe1Sn2Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.7751]
_cell_length_b [6.5043]
_cell_length_c [19.6197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [102.4323]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeSn2Se3]
_chemical_formula_sum '[Fe1 Sn2 Se3]'
_cell_volume [470.4525]
_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  1  0.4282  0.5793  0.4847  1
  Sn  Sn1  1  0.3386  0.3286  0.6280  1
  Sn  Sn2  1  0.7992  0.2395  0.3925  1
  Se  Se3  1  0.2764  0.1777  0.4922  1
  Se  Se4  1  0.4984  0.7267  0.5938  1
  Se  Se5  1  0.9599  0.6640  0.4088  1
]