data_[Pr12As2P4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  As  2.1800  1.1500  0.6600
  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 [7.4428]
_cell_length_b [12.8937]
_cell_length_c [8.1245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6AsP2I3]
_chemical_formula_sum '[Pr12 As2 P4 I6]'
_cell_volume [742.4492]
_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  0.2346  0.1711  0.1906  1
  Pr  Pr1  4  0.2212  0.5000  0.1900  1
  As  As2  2  0.0000  0.0000  0.0000  1
  P  P3  4  0.0000  0.3332  0.0000  1
  I  I4  4  0.0000  0.1651  0.5000  1
  I  I5  2  0.0000  0.5000  0.5000  1
]