data_[Yb6Sm2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Yb  1.1000  1.7500  1.0840
  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 [10.6399]
_cell_length_b [4.2801]
_cell_length_c [11.0372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Yb3SmS6]
_chemical_formula_sum '[Yb6 Sm2 S12]'
_cell_volume [488.1991]
_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
[
  Yb  Yb0  2  0.0322  0.7500  0.6514  1
  Yb  Yb1  2  0.1577  0.2500  0.0427  1
  Yb  Yb2  2  0.4086  0.2500  0.7684  1
  Sm  Sm3  2  0.3276  0.2500  0.4298  1
  S  S4  2  0.0823  0.7500  0.8969  1
  S  S5  2  0.1554  0.7500  0.3370  1
  S  S6  2  0.1611  0.2500  0.5951  1
  S  S7  2  0.2878  0.7500  0.2218  1
  S  S8  2  0.4257  0.7500  0.6042  1
  S  S9  2  0.4745  0.2500  0.0222  1
]