data_[Cs6Pr4Sm2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Pr  1.1300  1.8500  1.0600
  Sm  1.1700  1.8500  1.2290
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3720]
_cell_length_b [12.7682]
_cell_length_c [8.4670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3Pr2SmS6]
_chemical_formula_sum '[Cs6 Pr4 Sm2 S12]'
_cell_volume [762.6893]
_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
[
  Cs  Cs0  4  0.0000  0.1674  0.5000  1.0
  Cs  Cs1  2  0.0000  0.5000  0.5000  1.0
  Pr  Pr2  4  0.0000  0.3334  0.0000  1.0
  Sm  Sm3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.2264  0.1643  0.1865  1.0
  S  S5  4  0.2338  0.5000  0.1869  1.0
]