data_global
_chemical_name_mineral 'Baddeleyite'
loop_
_publ_author_name
'Kudoh Y'
'Takeda H'
'Arashi H'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 13 
_journal_year 1986
_journal_page_first 233
_journal_page_last 237
_publ_section_title
;
 In situ determination of crystal structure for high pressure
 phase of ZrO2 using a diamond anvil and single crystal X-ray
 diffraction method
 Sample: P = 39 kbar, post baddeleyite structure
;
_database_code_amcsd 0007416
_chemical_formula_sum 'Zr O2'
_cell_length_a 5.005
_cell_length_b 5.235
_cell_length_c 5.051
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 132.342
_exptl_crystal_density_diffrn      6.184
_symmetry_space_group_name_H-M 'P b c m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,1/2+y,z'
  'x,1/2-y,-z'
  'x,y,1/2-z'
  '-x,-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_occupancy
_atom_site_U_iso_or_equiv
Zr   0.26830   0.03340   0.25000   1.00000   0.00595
O1   0.08220   0.37500   0.12920   0.50000   0.00203
O2   0.45640   0.75000   0.50000   1.00000   0.00063