data_[Li16Ta16Se48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [13.3051]
_cell_length_b [13.3051]
_cell_length_c [13.3051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LiTaSe3]
_chemical_formula_sum '[Li16 Ta16 Se48]'
_cell_volume [2355.3350]
_cell_formula_units_Z [16]
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  16  0.1250  0.1250  0.6250  1
  Ta  Ta1  16  0.1250  0.1250  0.1250  1
  Se  Se2  48  0.0000  0.0000  0.2023  1
]