data_[La2Sm6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sm  1.1700  1.8500  1.2290
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.2924]
_cell_length_b [4.0975]
_cell_length_c [11.5856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3616]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La(SmS2)3]
_chemical_formula_sum '[La2 Sm6 S12]'
_cell_volume [508.7852]
_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  0.0480  0.7500  0.6913  1.0
  Sm  Sm1  2  0.1609  0.7500  0.0862  1.0
  Sm  Sm2  2  0.3195  0.2500  0.4973  1.0
  Sm  Sm3  2  0.4394  0.7500  0.8318  1.0
  S  S4  2  0.0829  0.2500  0.9041  1.0
  S  S5  2  0.1159  0.7500  0.4618  1.0
  S  S6  2  0.1927  0.2500  0.2487  1.0
  S  S7  2  0.2621  0.2500  0.7263  1.0
  S  S8  2  0.3973  0.7500  0.0606  1.0
  S  S9  2  0.4775  0.7500  0.6103  1.0
]