data_[Pr12Sn4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.5930]
_cell_length_b [14.5040]
_cell_length_c [7.2417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr3SnSe6]
_chemical_formula_sum '[Pr12 Sn4 Se24]'
_cell_volume [1217.6587]
_cell_formula_units_Z [4]
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  8  0.1856  0.0976  0.9817  1.0
  Pr  Pr1  4  0.0000  0.4038  0.8903  1.0
  Sn  Sn2  4  0.0000  0.1987  0.5155  1.0
  Se  Se3  8  0.1619  0.4687  0.1849  1.0
  Se  Se4  8  0.1746  0.2690  0.7142  1.0
  Se  Se5  4  0.0000  0.0290  0.6873  1.0
  Se  Se6  4  0.0000  0.2217  0.1307  1.0
]