data_[Ba2Li1Y1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Y  1.2200  1.8000  1.0400
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.1317]
_cell_length_b [6.4133]
_cell_length_c [6.5343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ba2LiY]
_chemical_formula_sum '[Ba2 Li1 Y1]'
_cell_volume [173.1458]
_cell_formula_units_Z [1]
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
[
  Ba  Ba0  1  0.0000  0.0000  0.6660  1
  Ba  Ba1  1  0.0000  0.5000  0.0928  1
  Li  Li2  1  0.5000  0.5000  0.5682  1
  Y  Y3  1  0.5000  0.0000  0.1731  1
]