data_[Li4Ca4Sc8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7639]
_cell_length_b [12.4366]
_cell_length_c [13.0767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiCa(ScS2)2]
_chemical_formula_sum '[Li4 Ca4 Sc8 S16]'
_cell_volume [612.1133]
_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  0.0000  0.1504  0.2500  1.0
  Ca  Ca1  4  0.0000  0.1213  0.7500  1.0
  Sc  Sc2  8  0.0000  0.3728  0.5570  1.0
  S  S3  8  0.0000  0.2696  0.1144  1.0
  S  S4  4  0.0000  0.0000  0.0000  1.0
  S  S5  4  0.0000  0.4525  0.7500  1.0
]