data_[La2Sb6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.7352]
_cell_length_b [3.9432]
_cell_length_c [11.9656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La(SbS2)3]
_chemical_formula_sum '[La2 Sb6 S12]'
_cell_volume [537.2266]
_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  0.3127  0.2500  0.9687  1.0
  Sb  Sb1  2  0.0972  0.7500  0.1531  1.0
  Sb  Sb2  2  0.1633  0.2500  0.5732  1.0
  Sb  Sb3  2  0.4640  0.7500  0.7068  1.0
  S  S4  2  0.1104  0.7500  0.4310  1.0
  S  S5  2  0.1152  0.7500  0.9495  1.0
  S  S6  2  0.2430  0.2500  0.2007  1.0
  S  S7  2  0.2795  0.7500  0.7740  1.0
  S  S8  2  0.3764  0.2500  0.5557  1.0
  S  S9  2  0.4653  0.7500  0.1131  1.0
]