data_[Pr12Si4P2I6]
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
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5157]
_cell_length_b [12.9579]
_cell_length_c [8.1796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Si2PI3]
_chemical_formula_sum '[Pr12 Si4 P2 I6]'
_cell_volume [758.8629]
_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  8  0.2302  0.1654  0.1938  1.0
  Pr  Pr1  4  0.2342  0.5000  0.1945  1.0
  Si  Si2  4  0.0000  0.3335  0.0000  1.0
  P  P3  2  0.0000  0.0000  0.0000  1.0
  I  I4  4  0.0000  0.1681  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]