data_[Ce2Sm4Y6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  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 [17.3480]
_cell_length_b [3.9413]
_cell_length_c [7.9586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeSm2(YS2)3]
_chemical_formula_sum '[Ce2 Sm4 Y6 S12]'
_cell_volume [528.6216]
_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
[
  Ce  Ce0  2  0.0000  0.5000  0.0000  1.0
  Sm  Sm1  4  0.1656  0.0000  0.3307  1.0
  Y  Y2  4  0.1665  0.0000  0.8350  1.0
  Y  Y3  2  0.0000  0.5000  0.5000  1.0
  S  S4  4  0.0021  0.0000  0.7437  1.0
  S  S5  4  0.1654  0.5000  0.5882  1.0
  S  S6  4  0.1694  0.5000  0.0789  1.0
]