data_[Pr12Bi8Se4]
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 [C2/m]
_cell_length_a [7.8451]
_cell_length_b [13.5661]
_cell_length_c [7.8489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr3Bi2Se]
_chemical_formula_sum '[Pr12 Bi8 Se4]'
_cell_volume [788.0667]
_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  0.2483  0.3283  0.7576  1.0
  Pr  Pr1  4  0.2345  0.5000  0.2350  1.0
  Bi  Bi2  4  0.0000  0.1614  0.5000  1.0
  Bi  Bi3  2  0.0000  0.0000  0.0000  1.0
  Bi  Bi4  2  0.0000  0.5000  0.5000  1.0
  Se  Se5  4  0.0000  0.3326  0.0000  1.0
]