data_[Pr3Sm9S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [R-3m]
_cell_length_a [4.0276]
_cell_length_b [4.0276]
_cell_length_c [39.7593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PrSm3S4]
_chemical_formula_sum '[Pr3 Sm9 S12]'
_cell_volume [558.5580]
_cell_formula_units_Z [3]
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
[
  Pr  Pr0  3  0.0000  0.0000  0.0000  1.0
  Sm  Sm1  6  0.0000  0.0000  0.2492  1.0
  Sm  Sm2  3  -0.0000  -0.0000  0.5000  1.0
  S  S3  6  0.0000  0.0000  0.1254  1.0
  S  S4  6  0.0000  0.0000  0.3770  1.0
]