data_[Li6Ta6]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.1000]
_cell_length_b [2.8358]
_cell_length_c [6.7509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiTa]
_chemical_formula_sum '[Li6 Ta6]'
_cell_volume [203.9675]
_cell_formula_units_Z [6]
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  2  0.0113  0.0000  0.9816  1
  Li  Li1  2  0.1085  0.5000  0.7492  1
  Li  Li2  2  0.1521  0.5000  0.2988  1
  Ta  Ta3  2  0.3086  0.0000  0.0651  1
  Ta  Ta4  2  0.3135  0.0000  0.6564  1
  Ta  Ta5  2  0.4394  0.5000  0.4155  1
]