data_[Pr8Sc4Mn4Se20]
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
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0543]
_cell_length_b [17.5976]
_cell_length_c [12.2017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr2ScMnSe5]
_chemical_formula_sum '[Pr8 Sc4 Mn4 Se20]'
_cell_volume [870.5490]
_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  0.0000  0.1149  0.6895  1.0
  Pr  Pr1  4  0.0000  0.1282  0.3102  1.0
  Sc  Sc2  4  0.0000  0.1964  0.0126  1.0
  Mn  Mn3  4  0.0000  0.4369  0.4501  1.0
  Se  Se4  4  0.0000  0.0483  0.0632  1.0
  Se  Se5  4  0.0000  0.2881  0.6653  1.0
  Se  Se6  4  0.0000  0.3073  0.3560  1.0
  Se  Se7  4  0.0000  0.3538  0.0020  1.0
  Se  Se8  4  0.0000  0.4979  0.7751  1.0
]