data_[Pr4As1Pb1I2]
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
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.8370]
_cell_length_b [4.4654]
_cell_length_c [8.1329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Pr4AsPbI2]
_chemical_formula_sum '[Pr4 As1 Pb1 I2]'
_cell_volume [269.9071]
_cell_formula_units_Z [1]
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  2  0.2588  0.5000  0.2116  1
  Pr  Pr1  2  0.2840  0.0000  0.7976  1
  As  As2  1  0.5000  0.5000  0.0000  1
  Pb  Pb3  1  0.0000  0.0000  0.0000  1
  I  I4  1  0.0000  0.5000  0.5000  1
  I  I5  1  0.5000  0.0000  0.5000  1
]