data_[Pr2Sn6Se12]
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 [P2_1/m]
_cell_length_a [12.1645]
_cell_length_b [4.0988]
_cell_length_c [12.2255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8572]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pr(SnSe2)3]
_chemical_formula_sum '[Pr2 Sn6 Se12]'
_cell_volume [557.4847]
_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
[
  Pr  Pr0  2  0.2860  0.2500  0.9405  1.0
  Sn  Sn1  2  0.1249  0.7500  0.1625  1.0
  Sn  Sn2  2  0.1453  0.2500  0.5226  1.0
  Sn  Sn3  2  0.4475  0.7500  0.7106  1.0
  Se  Se4  2  0.0583  0.7500  0.3489  1.0
  Se  Se5  2  0.0889  0.7500  0.9307  1.0
  Se  Se6  2  0.2407  0.7500  0.7433  1.0
  Se  Se7  2  0.2826  0.2500  0.2016  1.0
  Se  Se8  2  0.3772  0.2500  0.5382  1.0
  Se  Se9  2  0.4748  0.7500  0.0980  1.0
]