data_[Y4Sn8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0159]
_cell_length_b [13.9004]
_cell_length_c [13.7363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Y(SnSe2)2]
_chemical_formula_sum '[Y4 Sn8 Se16]'
_cell_volume [766.8003]
_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
[
  Y  Y0  4  0.0000  0.3874  0.2500  1.0
  Sn  Sn1  8  0.0000  0.1322  0.0664  1.0
  Se  Se2  8  0.0000  0.2146  0.6267  1.0
  Se  Se3  4  0.0000  0.0324  0.2500  1.0
  Se  Se4  4  0.0000  0.5000  0.0000  1.0
]