data_[Li3Ta6Fe3]
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
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.9305]
_cell_length_b [2.9305]
_cell_length_c [26.8929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiTa2Fe]
_chemical_formula_sum '[Li3 Ta6 Fe3]'
_cell_volume [200.0063]
_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  3  0.0000  0.0000  0.7588  1
  Ta  Ta1  3  0.0000  0.0000  0.2388  1
  Ta  Ta2  3  0.0000  0.0000  0.9975  1
  Fe  Fe3  3  0.0000  0.0000  0.5048  1
]