data_[Pr12Si4Bi2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Si  1.9000  1.1000  0.5400
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.1210]
_cell_length_b [4.4561]
_cell_length_c [9.2580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Si2BiI3]
_chemical_formula_sum '[Pr12 Si4 Bi2 I6]'
_cell_volume [799.2517]
_cell_formula_units_Z [2]
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  0.0230  0.0000  0.2541  1.0
  Pr  Pr1  4  0.1683  0.5000  0.1355  1.0
  Pr  Pr2  4  0.1775  0.5000  0.5592  1.0
  Si  Si3  4  0.1702  0.0000  0.3428  1.0
  Bi  Bi4  2  0.0000  0.5000  0.0000  1.0
  I  I5  4  0.1630  0.0000  0.8362  1.0
  I  I6  2  0.0000  0.5000  0.5000  1.0
]