data_[La2Bi6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.7525]
_cell_length_b [4.0722]
_cell_length_c [11.7580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La(BiS2)3]
_chemical_formula_sum '[La2 Bi6 S12]'
_cell_volume [538.0434]
_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  0.3099  0.2500  0.9592  1.0
  Bi  Bi1  2  0.0949  0.7500  0.1541  1.0
  Bi  Bi2  2  0.1645  0.2500  0.5643  1.0
  Bi  Bi3  2  0.4779  0.7500  0.6948  1.0
  S  S4  2  0.0836  0.7500  0.4080  1.0
  S  S5  2  0.1091  0.7500  0.9304  1.0
  S  S6  2  0.2505  0.2500  0.1942  1.0
  S  S7  2  0.2763  0.7500  0.7570  1.0
  S  S8  2  0.3850  0.2500  0.5348  1.0
  S  S9  2  0.4633  0.7500  0.1091  1.0
]