data_[La18Sc3S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.5061]
_cell_length_b [8.5061]
_cell_length_c [17.6828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La6ScS8]
_chemical_formula_sum '[La18 Sc3 S24]'
_cell_volume [1108.0219]
_cell_formula_units_Z [3]
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
[
  La  La0  18  0.0045  0.3869  0.9164  1
  Sc  Sc1  3  0.0000  0.0000  0.0000  1
  S  S2  18  0.0071  0.2628  0.0849  1
  S  S3  6  0.0000  0.0000  0.3291  1
]