data_[La12B4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.0857]
_cell_length_b [13.7302]
_cell_length_c [6.5387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La3BS6]
_chemical_formula_sum '[La12 B4 S24]'
_cell_volume [995.2432]
_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  0.1849  0.1039  0.9781  1.0
  La  La1  4  0.0000  0.3923  0.9120  1.0
  B  B2  4  0.0000  0.1926  0.5339  1.0
  S  S3  8  0.1430  0.2528  0.6566  1.0
  S  S4  8  0.1593  0.4814  0.1986  1.0
  S  S5  4  0.0000  0.0571  0.6393  1.0
  S  S6  4  0.0000  0.2053  0.2334  1.0
]