data_[Li6Y6Fe6]
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
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8778]
_cell_length_b [3.8778]
_cell_length_c [33.3241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiYFe]
_chemical_formula_sum '[Li6 Y6 Fe6]'
_cell_volume [433.9697]
_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  3  0.0000  0.0000  0.3035  1.0
  Li  Li1  3  0.0000  0.0000  0.5807  1.0
  Y  Y2  3  0.0000  0.0000  0.7193  1.0
  Y  Y3  3  0.0000  0.0000  0.8332  1.0
  Fe  Fe4  3  0.0000  0.0000  0.1094  1.0
  Fe  Fe5  3  0.0000  0.0000  0.4429  1.0
]