data_[La2B2S6]
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 [Cm]
_cell_length_a [7.7884]
_cell_length_b [6.1212]
_cell_length_c [17.3786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LaBS3]
_chemical_formula_sum '[La2 B2 S6]'
_cell_volume [828.5038]
_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  0.1316  0.5000  0.5305  1
  B  B1  2  0.4917  0.5000  0.4907  1
  S  S2  4  0.4038  0.2553  0.4473  1
  S  S3  2  0.0991  0.0000  0.5842  1
]