data_[Si4Sn4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [8.0391]
_cell_length_b [8.1311]
_cell_length_c [8.0687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [SiSnSe3]
_chemical_formula_sum '[Si4 Sn4 Se12]'
_cell_volume [527.4252]
_cell_formula_units_Z [4]
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
[
  Si  Si0  4  0.2500  0.6808  0.8337  1
  Sn  Sn1  4  0.2500  0.1376  0.4806  1
  Se  Se2  8  0.0278  0.2162  0.7753  1
  Se  Se3  4  0.2500  0.6012  0.5432  1
]