data_[Fe4Sn2Se6]
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 [Cm]
_cell_length_a [5.9757]
_cell_length_b [6.9661]
_cell_length_c [18.6713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Fe2SnSe3]
_chemical_formula_sum '[Fe4 Sn2 Se6]'
_cell_volume [777.2402]
_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  4  0.4481  0.1711  0.5001  1
  Sn  Sn1  2  0.0532  0.0000  0.4384  1
  Se  Se2  4  0.2271  0.3034  0.5860  1
  Se  Se3  2  0.4778  0.0000  0.3894  1
]