data_[Li4As4S12]
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 [P2_1/c]
_cell_length_a [7.3547]
_cell_length_b [6.4420]
_cell_length_c [11.1472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4387]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiAsS3]
_chemical_formula_sum '[Li4 As4 S12]'
_cell_volume [476.9406]
_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  0.3407  0.6245  0.2930  1.0
  As  As1  4  0.0857  0.2307  0.5706  1.0
  S  S2  4  0.0286  0.0956  0.3729  1.0
  S  S3  4  0.2177  0.5816  0.4783  1.0
  S  S4  4  0.4529  0.7033  0.6402  1.0
]