data_[Pr12Bi4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.5166]
_cell_length_b [14.4690]
_cell_length_c [7.3315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr3BiSe6]
_chemical_formula_sum '[Pr12 Bi4 Se24]'
_cell_volume [1221.6835]
_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  0.1846  0.0998  0.9843  1.0
  Pr  Pr1  4  0.0000  0.4045  0.8827  1.0
  Bi  Bi2  4  0.0000  0.1773  0.5009  1.0
  Se  Se3  8  0.1646  0.4683  0.1809  1.0
  Se  Se4  8  0.1700  0.2651  0.7020  1.0
  Se  Se5  4  0.0000  0.0070  0.7422  1.0
  Se  Se6  4  0.0000  0.2318  0.1254  1.0
]