data_[Pr12Si4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4810]
_cell_length_b [12.8567]
_cell_length_c [7.4217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6614]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pr3SiSe2]
_chemical_formula_sum '[Pr12 Si4 Se8]'
_cell_volume [672.2071]
_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  0.2376  0.4209  0.5005  1.0
  Pr  Pr1  4  0.2500  0.2500  0.0000  1.0
  Si  Si2  4  0.0000  0.4147  0.7500  1.0
  Se  Se3  4  0.0000  0.0830  0.7500  1.0
  Se  Se4  4  0.0000  0.2483  0.2500  1.0
]