PdO with the correct origin. (SG 131) J. Waser, H. A. Levy, S. W. Peterson, Acta Crystallographica 1953, 6, 661.
3X3X3 unit cells. The .CIF file is listed below (copy and paste into text file with .CIF extension). Rietveld refinement.

  data_PDO_CALCULATED_PATTE_publ


# 8. Phase information from GSAS

_pd_phase_name                         PdO
_cell_length_a                         3.0452(4)
_cell_length_b                         3.0452
_cell_length_c                         5.3366(9)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           49.489(12)
_symmetry_cell_setting                 tetragonal
_symmetry_space_group_name_H-M         "P 42/m m c"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -y,+x,+z+1/2 
       3 -x,-y,+z 
       4 +y,-x,+z+1/2 
       5 -x,+y,+z 
       6 -y,-x,+z+1/2 
       7 +x,-y,+z 
       8 +y,+x,+z+1/2 
      -1 -x,-y,-z 
      -2 +y,-x,-z+1/2 
      -3 +x,+y,-z 
      -4 -y,+x,-z+1/2 
      -5 +x,-y,-z 
      -6 +y,+x,-z+1/2 
      -7 -x,+y,-z 
      -8 -y,-x,-z+1/2 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Pd
Pd      0.5          0.0          0.0          1.0        Uiso   0.0259(9)     2
O 
O       0.0          0.0          0.25         1.0        Uiso   0.005(4)      2

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Pd  2.0        
                   O   2.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "O Pd"
_chemical_formula_weight               122.40
_cell_formula_units_Z                  2


#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
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