data_[La6Y2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Y  1.2200  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1492]
_cell_length_b [7.8531]
_cell_length_c [12.7492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La3YSe6]
_chemical_formula_sum '[La6 Y2 Se12]'
_cell_volume [603.0028]
_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
[
  La  La0  4  0.2050  0.0981  0.7462  1.0
  La  La1  2  0.5000  0.0000  0.5000  1.0
  Y  Y2  2  0.0000  0.0000  0.0000  1.0
  Se  Se3  4  0.0912  0.1887  0.4223  1.0
  Se  Se4  4  0.2373  0.6814  0.4192  1.0
  Se  Se5  4  0.3979  0.0621  0.2419  1.0
]