data_[Li14Cu24S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [14.9818]
_cell_length_b [3.7546]
_cell_length_c [15.4494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li7(Cu6S5)2]
_chemical_formula_sum '[Li14 Cu24 S20]'
_cell_volume [868.2372]
_cell_formula_units_Z [2]
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  0.1244  0.0000  0.7054  1
  Li  Li1  2  0.1998  0.0000  0.9210  1
  Li  Li2  2  0.2016  0.5000  0.3847  1
  Li  Li3  2  0.2748  0.5000  0.5989  1
  Li  Li4  2  0.3151  0.0000  0.1029  1
  Li  Li5  2  0.3970  0.0000  0.3037  1
  Li  Li6  1  0.0000  0.5000  0.0000  1
  Li  Li7  1  0.5000  0.5000  0.0000  1
  Cu  Cu8  2  0.0046  0.5000  0.8054  1
  Cu  Cu9  2  0.0522  0.0000  0.4345  1
  Cu  Cu10  2  0.0838  0.5000  0.5536  1
  Cu  Cu11  2  0.0865  0.0000  0.2700  1
  Cu  Cu12  2  0.1132  0.0000  0.0946  1
  Cu  Cu13  2  0.1964  0.5000  0.1914  1
  Cu  Cu14  2  0.3140  0.0000  0.7530  1
  Cu  Cu15  2  0.3420  0.5000  0.8704  1
  Cu  Cu16  2  0.3978  0.0000  0.4991  1
  Cu  Cu17  2  0.4490  0.5000  0.7384  1
  Cu  Cu18  2  0.4846  0.0000  0.8565  1
  Cu  Cu19  2  0.4895  0.5000  0.5810  1
  S  S20  2  0.0214  0.5000  0.3436  1
  S  S21  2  0.0358  0.0000  0.8773  1
  S  S22  2  0.1696  0.0000  0.5336  1
  S  S23  2  0.1820  0.5000  0.0433  1
  S  S24  2  0.2268  0.5000  0.7636  1
  S  S25  2  0.2361  0.0000  0.2668  1
  S  S26  2  0.3613  0.5000  0.4273  1
  S  S27  2  0.3723  0.0000  0.9505  1
  S  S28  2  0.4185  0.0000  0.6475  1
  S  S29  2  0.4305  0.5000  0.1679  1
]