data_[Ba8Pr4Mn4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pr  1.1300  1.8500  1.0600
  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 [4.3845]
_cell_length_b [18.9476]
_cell_length_c [13.5301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2PrMnSe5]
_chemical_formula_sum '[Ba8 Pr4 Mn4 Se20]'
_cell_volume [1124.0181]
_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
[
  Ba  Ba0  4  0.0000  0.1225  0.3414  1.0
  Ba  Ba1  4  0.0000  0.1239  0.6942  1.0
  Pr  Pr2  4  0.0000  0.1982  0.0326  1.0
  Mn  Mn3  4  0.0000  0.4416  0.4208  1.0
  Se  Se4  4  0.0000  0.0346  0.9981  1.0
  Se  Se5  4  0.0000  0.3047  0.6783  1.0
  Se  Se6  4  0.0000  0.3148  0.3752  1.0
  Se  Se7  4  0.0000  0.3494  0.0173  1.0
  Se  Se8  4  0.0000  0.4995  0.7660  1.0
]