data_[Li14Fe2S9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.0668]
_cell_length_b [7.0668]
_cell_length_c [9.8598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Li14Fe2S9]
_chemical_formula_sum '[Li14 Fe2 S9]'
_cell_volume [426.4299]
_cell_formula_units_Z [1]
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  0.0156  0.6717  0.9092  1
  Li  Li1  6  0.0360  0.3596  0.5909  1
  Li  Li2  2  0.0000  0.0000  0.2508  1
  Fe  Fe3  2  0.3333  0.6667  0.2556  1
  S  S4  6  0.0326  0.3414  0.3366  1
  S  S5  2  0.3333  0.6667  0.0181  1
  S  S6  1  0.0000  0.0000  0.0000  1
]