data_[Pr12As6P4I2]
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 [18.6854]
_cell_length_b [4.2998]
_cell_length_c [8.7024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6922]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6As3P2I]
_chemical_formula_sum '[Pr12 As6 P4 I2]'
_cell_volume [682.0870]
_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  0.0046  0.0000  0.2792  1.0
  Pr  Pr1  4  0.1689  0.5000  0.5792  1.0
  Pr  Pr2  4  0.1776  0.5000  0.0987  1.0
  As  As3  4  0.1619  0.0000  0.8352  1.0
  As  As4  2  0.0000  0.5000  0.5000  1.0
  P  P5  4  0.1678  0.0000  0.3335  1.0
  I  I6  2  0.0000  0.5000  0.0000  1.0
]