data_global
_chemical_name_mineral 'Petedunnite'
loop_
_publ_author_name
'Redhammer G J'
'Roth G'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 61 
_journal_year 2005
_journal_page_first i20
_journal_page_last i22
_publ_section_title
;
 A comparison of the clinopyroxene compounds CaZnSi2O6 and CaZnGe2O6
;
_database_code_amcsd 0010331
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca Zn Si2 O6'
_cell_length_a 9.7955
_cell_length_b 8.9781
_cell_length_c 5.251
_cell_angle_alpha 90
_cell_angle_beta 106.033
_cell_angle_gamma 90
_cell_volume 443.836
_exptl_crystal_density_diffrn      3.856
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca   0.00000   0.29913   0.25000   0.00825
Zn   0.50000   0.40553   0.25000   0.00613
Si   0.28648   0.09259   0.22949   0.00389
O1   0.11660   0.08882   0.14420   0.00570
O2   0.36030   0.24800   0.32200   0.00800
O3   0.35015   0.01880  -0.00630   0.00620
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
Ca 0.00840 0.01020 0.00470 0.00000 -0.00060 0.00000
Zn 0.00590 0.00760 0.00460 0.00000 0.00094 0.00000
Si 0.00340 0.00540 0.00320 -0.00020 0.00140 -0.00060
O1 0.00380 0.00870 0.00470 0.00020 0.00140 0.00040
O2 0.00910 0.00760 0.00780 -0.00270 0.00310 0.00010
O3 0.00440 0.00920 0.00500 -0.00090 0.00150 -0.00150