data_PrFeAsO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   9.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrFeAsO
_chemical_formula_sum   'Pr2 Fe2 As2 O2'
_cell_volume   148.63
_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  Pr6  1  0.02  0.0  0.89  1.0
  Pr  Pr7  1  0.0  0.02  0.2  1.0
  Fe  Fe2  1  0.0  0.0  0.55  1.0
  Fe  Fe3  1  0.02  0.02  0.55  1.0
  As  As0  1  0.02  0.0  0.95  1.0
  As  As1  1  0.0  0.02  0.14  1.0
  O  O4  1  0.0  0.0  0.0  1.0
  O  O5  1  0.02  0.02  0.0  1.0

data_PrFeAsO
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   9.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PrFeAsO
_chemical_formula_sum   'Pr4 Fe4 As4 O4'
_cell_volume   297.26
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  -0.0  0.0  0.2  1.0
  Pr  Pr1  2  0.02  0.0  0.89  1.0
  Fe  Fe2  4  0.01  0.01  0.55  1.0
  As  As3  2  -0.0  0.0  0.14  1.0
  As  As4  2  0.02  0.0  0.95  1.0
  O  O5  4  0.01  0.01  0.0  1.0

Pr Pr Fe Fe As As O O
Pr Pr Fe Fe As As O O 0 4 o o o 1 5 o o o 2 3 o o o 4 6 o o + 4 7 o o + 6 7 o o o 