data_[La2In6S12]
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 [P2_1/m]
_cell_length_a [11.0779]
_cell_length_b [3.9570]
_cell_length_c [11.4279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La(InS2)3]
_chemical_formula_sum '[La2 In6 S12]'
_cell_volume [461.9394]
_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
[
  La  La0  2  0.2926  0.2500  0.9424  1.0
  In  In1  2  0.1005  0.7500  0.1696  1.0
  In  In2  2  0.1668  0.2500  0.5531  1.0
  In  In3  2  0.4809  0.7500  0.7030  1.0
  S  S4  2  0.0590  0.7500  0.3942  1.0
  S  S5  2  0.0819  0.7500  0.9252  1.0
  S  S6  2  0.2569  0.7500  0.7339  1.0
  S  S7  2  0.2609  0.2500  0.2054  1.0
  S  S8  2  0.3977  0.2500  0.5489  1.0
  S  S9  2  0.4624  0.7500  0.1056  1.0
]