data_[La4Sm6Y2S12]
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
  Y  1.2200  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6021]
_cell_length_b [4.0281]
_cell_length_c [8.1328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2Sm3YS6]
_chemical_formula_sum '[La4 Sm6 Y2 S12]'
_cell_volume [561.3294]
_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  4  0.1662  0.0000  0.3337  1
  Sm  Sm1  4  0.1684  0.0000  0.8340  1
  Sm  Sm2  2  0.0000  0.5000  0.5000  1
  Y  Y3  2  0.0000  0.5000  0.0000  1
  S  S4  4  0.0033  0.0000  0.7580  1
  S  S5  4  0.1635  0.5000  0.0750  1
  S  S6  4  0.1643  0.5000  0.5895  1
]