data_[Pr4Sc4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2621]
_cell_length_b [7.8571]
_cell_length_c [8.8477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrScSe3]
_chemical_formula_sum '[Pr4 Sc4 Se12]'
_cell_volume [575.6684]
_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  4  0.1137  0.7173  0.0524  1
  Sc  Sc1  4  0.3091  0.1225  0.9127  1
  Se  Se2  4  0.0018  0.0111  0.7913  1
  Se  Se3  4  0.2518  0.1507  0.6021  1
  Se  Se4  4  0.3763  0.7053  0.4436  1
]