data_[Y10Se2]
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 [Cm]
_cell_length_a [11.6564]
_cell_length_b [3.6958]
_cell_length_c [8.5579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Y5Se]
_chemical_formula_sum '[Y10 Se2]'
_cell_volume [360.8868]
_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  0.0388  0.0000  0.5919  1
  Y  Y1  2  0.1702  0.5000  0.9707  1
  Y  Y2  2  0.2307  0.5000  0.3880  1
  Y  Y3  2  0.3303  0.0000  0.7266  1
  Y  Y4  2  0.4307  0.0000  0.2082  1
  Se  Se5  2  0.4660  0.5000  0.9480  1
]