data_global
_chemical_name_mineral 'Baddeleyite'
loop_
_publ_author_name
'Smith D K'
'Newkirk H W'
_journal_name_full 'Acta Crystallographica'
_journal_volume 18 
_journal_year 1965
_journal_page_first 983
_journal_page_last 991
_publ_section_title
;
 The crystal structure of baddeleyite (monoclinic ZrO2)
 and its relation to the polymorphism of ZrO2
;
_database_code_amcsd 0009296
_chemical_formula_sum 'Zr O2'
_cell_length_a 5.145
_cell_length_b 5.2075
_cell_length_c 5.3107
_cell_angle_alpha 90
_cell_angle_beta 99.23
_cell_angle_gamma 90
_cell_volume 140.445
_exptl_crystal_density_diffrn      5.828
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zr   0.27580   0.04110   0.20820   0.00384
O1   0.07030   0.33590   0.34060   0.00401
O2   0.44230   0.75490   0.47890   0.00290
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
Zr 0.00379 -0.00110 0.00181 -0.00040 0.00216 0.00041
O1 0.01280 0.00330 0.00529 0.00375 -0.00256 -0.00622
O2 0.01333 0.00343 0.00237 0.00174 0.00270 0.00097