data_[Y6Se8]
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 [C2/m]
_cell_length_a [15.1483]
_cell_length_b [4.1005]
_cell_length_c [7.1687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y3Se4]
_chemical_formula_sum '[Y6 Se8]'
_cell_volume [397.3931]
_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  4  0.2337  0.5000  0.7226  1.0
  Y  Y1  2  0.0000  0.0000  0.0000  1.0
  Se  Se2  4  0.1227  0.0000  0.4432  1.0
  Se  Se3  4  0.1348  0.5000  0.9895  1.0
]