data_global
_chemical_name_mineral 'Mertieite'
loop_
_publ_author_name
'Marsh R E'
_journal_name_full 'Acta Crystallographica, Section A'
_journal_volume 50 
_journal_year 1994
_journal_page_first 450
_journal_page_last 455
_publ_section_title
;
 The centrosymmetric - noncentrosymmetric ambiguity: some more examples
;
_database_code_amcsd 0009331
_chemical_formula_sum 'Pd8 Sb3'
_cell_length_a 7.6152
_cell_length_b 7.6152
_cell_length_c 43.032
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 2161.149
_exptl_crystal_density_diffrn     11.218
_symmetry_space_group_name_H-M 'R -3 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,1/2+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3+x,2/3+x-y,1/6+z'
  'y,x,1/2-z'
  '2/3+y,1/3+x,5/6-z'
  '1/3+y,2/3+x,1/6-z'
  '-x+y,y,1/2+z'
  '2/3-x+y,1/3+y,5/6+z'
  '1/3-x+y,2/3+y,1/6+z'
  '-x,-x+y,1/2-z'
  '2/3-x,1/3-x+y,5/6-z'
  '1/3-x,2/3-x+y,1/6-z'
  '-y,-x,1/2+z'
  '2/3-y,1/3-x,5/6+z'
  '1/3-y,2/3-x,1/6+z'
  'x-y,-y,1/2-z'
  '2/3+x-y,1/3-y,5/6-z'
  '1/3+x-y,2/3-y,1/6-z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pd1   0.33210   0.40280   0.05220   0.02170
Pd2   0.34040   0.03100   0.01750   0.02080
Pd3   0.00000   0.00000   0.21880   0.02720
Pd4   0.00000   0.00000   0.06200   0.02280
Sbl  -0.31890   0.00000   0.25000   0.01820
Sb2   0.00000   0.00000   0.15700   0.01910
Sb3   0.00000   0.00000   0.00000   0.01980
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pd1 0.01720 0.02300 0.02070 0.00690 0.00170 -0.00210
Pd2 0.01200 0.02280 0.02620 0.00770 0.00360 0.00220
Pd3 0.02820 0.02820 0.02510 0.01410 0.00000 0.00000
Pd4 0.02260 0.02260 0.02310 0.01130 0.00000 0.00000
Sbl 0.01900 0.01810 0.01720 0.00910 0.00000 0.00000
Sb2 0.01740 0.01740 0.02250 0.00870 0.00000 0.00000
Sb3 0.01810 0.01810 0.02320 0.00900 0.00000 0.00000