data_[La12In4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.2292]
_cell_length_b [14.0982]
_cell_length_c [6.8659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La3InS6]
_chemical_formula_sum '[La12 In4 S24]'
_cell_volume [1086.9544]
_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
[
  La  La0  8  0.1876  0.1008  0.0241  1.0
  La  La1  4  0.0000  0.3990  0.0950  1.0
  In  In2  4  0.0000  0.1965  0.4852  1.0
  S  S3  8  0.1608  0.4780  0.8096  1.0
  S  S4  8  0.1686  0.2666  0.2976  1.0
  S  S5  4  0.0000  0.0340  0.3305  1.0
  S  S6  4  0.0000  0.2177  0.8414  1.0
]