data_global
_chemical_name_mineral 'Petedunnite'
loop_
_publ_author_name
'Heuer M'
'Huber A L'
'Bromiley G D'
'Fehr K T'
'Bente K'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 32 
_journal_year 2005
_journal_page_first 552
_journal_page_last 563
_publ_section_title
;
 Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6)
 solid solution series by X-ray single crystal diffraction
 Sample: pd9_1b
;
_database_code_amcsd 0009003
_chemical_formula_sum 'Ca Zn Si2 O6'
_cell_length_a 9.8243
_cell_length_b 8.9939
_cell_length_c 5.2608
_cell_angle_alpha 90
_cell_angle_beta 105.794
_cell_angle_gamma 90
_cell_volume 447.289
_exptl_crystal_density_diffrn      3.826
_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
CaM2   0.00000   0.30002   0.25000
ZnM1   0.00000   0.90578   0.25000
Si   0.28641   0.09253   0.22926
O1   0.11631   0.08909   0.14432
O2   0.36023   0.24824   0.32158
O3   0.34991   0.01895   0.99359
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
CaM2 0.01122 0.00946 0.00867 0.00000 -0.00002 0.00000
ZnM1 0.00806 0.00874 0.00762 0.00000 0.00132 0.00000
Si 0.00549 0.00702 0.00656 -0.00003 0.00125 -0.00019
O1 0.00532 0.00993 0.00717 0.00041 0.00029 0.00105
O2 0.01013 0.00828 0.01002 -0.00251 0.00135 -0.00069
O3 0.00762 0.01077 0.00798 -0.00052 0.00173 -0.00215