data_[La2Y10Se12]
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 [C2/m]
_cell_length_a [7.1234]
_cell_length_b [12.4028]
_cell_length_c [7.1526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaY5Se6]
_chemical_formula_sum '[La2 Y10 Se12]'
_cell_volume [595.5610]
_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  2  0.0000  0.0000  0.0000  1
  Y  Y1  4  0.0000  0.1612  0.5000  1
  Y  Y2  4  0.0000  0.3331  0.0000  1
  Y  Y3  2  0.0000  0.5000  0.5000  1
  Se  Se4  8  0.2422  0.3280  0.7426  1
  Se  Se5  4  0.2400  0.5000  0.2521  1
]