data_[Li6As2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.8842]
_cell_length_b [6.7387]
_cell_length_c [6.3263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li3AsS4]
_chemical_formula_sum '[Li6 As2 S8]'
_cell_volume [336.1058]
_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  4  0.2440  0.6807  0.0014  1.0
  Li  Li1  2  0.0000  0.8526  0.5113  1.0
  As  As2  2  0.0000  0.1785  0.0009  1.0
  S  S3  4  0.2285  0.3315  0.1147  1.0
  S  S4  2  0.0000  0.1879  0.6531  1.0
  S  S5  2  0.0000  0.8725  0.1178  1.0
]