data_[Li12Y3As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Y  1.2200  1.8000  1.0400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2331]
_cell_length_b [4.2331]
_cell_length_c [23.0780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4YAs2]
_chemical_formula_sum '[Li12 Y3 As6]'
_cell_volume [358.1357]
_cell_formula_units_Z [3]
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
[
  Li  Li0  6  0.0000  0.0000  0.1400  1.0
  Li  Li1  6  0.0000  0.0000  0.4279  1.0
  Y  Y2  3  0.0000  0.0000  0.0000  1.0
  As  As3  6  0.0000  0.0000  0.2548  1.0
]