data_1010912
_chemical_name_systematic          'Zirconium oxide'
_chemical_name_mineral             'Baddeleyite'
_chemical_formula_structural       'Zr O2'
_chemical_formula_sum              'O2 Zr'
_publ_section_title                'Zur Struktur des Baddeleyits Zr O2'
_publ_author_name                  'Naray-Szabo, S'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    94
_journal_year                      1936
_journal_page_first                414
_journal_page_last                 416
_cell_length_a                     5.21
_cell_length_b                     5.26
_cell_length_c                     5.37
_cell_angle_alpha                  90
_cell_angle_beta                   80.53
_cell_angle_gamma                  90
_cell_volume                       145.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Zr4+   4.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Zr1   Zr4+   2 a 0. 0. 0. 1.  0 d
  Zr2   Zr4+   2 d 0.5 0.5 0. 1.  0 d
  O1    O2-    4 e 0.2 0.22 0.21 1.  0 d
  O2    O2-    4 e 0.288 0.75 0.21 1.  0 d