data_[Li36Sb12S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7658]
_cell_length_b [9.4498]
_cell_length_c [14.5961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4952]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li9Sb3S]
_chemical_formula_sum '[Li36 Sb12 S4]'
_cell_volume [1021.5974]
_cell_formula_units_Z [4]
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  4  0.0444  0.6857  0.3807  1
  Li  Li1  4  0.0978  0.2482  0.9515  1
  Li  Li2  4  0.1326  0.5589  0.7592  1
  Li  Li3  4  0.2713  0.5572  0.9596  1
  Li  Li4  4  0.2987  0.0141  0.8145  1
  Li  Li5  4  0.3043  0.7111  0.1684  1
  Li  Li6  4  0.3553  0.1908  0.1606  1
  Li  Li7  4  0.4581  0.6611  0.4988  1
  Li  Li8  4  0.4876  0.0526  0.6511  1
  Sb  Sb9  4  0.1103  0.0534  0.6031  1
  Sb  Sb10  4  0.1805  0.5403  0.5644  1
  Sb  Sb11  4  0.3335  0.1965  0.3456  1
  S  S12  4  0.3267  0.7418  0.3400  1
]