data_[Y4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2070]
_cell_length_b [4.1549]
_cell_length_c [10.2594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Y2Se3]
_chemical_formula_sum '[Y4 Se6]'
_cell_volume [301.9489]
_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
[
  Y  Y0  2  0.1468  0.2500  0.6443  1.0
  Y  Y1  2  0.2681  0.2500  0.0293  1.0
  Se  Se2  2  0.0635  0.7500  0.8500  1.0
  Se  Se3  2  0.2310  0.7500  0.4867  1.0
  Se  Se4  2  0.4865  0.7500  0.1668  1.0
]