data_ZrO2
_chemical_name_systematic 'Zirconium oxide'
_chemical_formula_structural 'Zr O2'
_chemical_formula_sum 'O2 Zr1'
_chemical_name_mineral Zirconia
_exptl_crystal_density_diffrn 5.82
loop_
_publ_author_name
'Igawa, N.'
'Ishii, Y.'
_cell_length_a 3.646(1)
_cell_length_b 3.646(1)
_cell_length_c 5.285(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 70.26
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P 42/n m c S'
_symmetry_Int_Tables_number 137
_refine_ls_R_factor_all 0.065
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-y+1/2, -x+1/2, z+1/2'
2 'y+1/2, x+1/2, z+1/2'
3 '-y, -x, -z'
4 'y, x, -z'
5 'y+1/2, -x+1/2, z+1/2'
6 '-y+1/2, x+1/2, z+1/2'
7 'y, -x, -z'
8 '-y, x, -z'
9 'x+1/2, -y+1/2, -z+1/2'
10 '-x+1/2, y+1/2, -z+1/2'
11 'x, -y, z'
12 '-x, y, z'
13 '-x+1/2, -y+1/2, -z+1/2'
14 'x+1/2, y+1/2, -z+1/2'
15 '-x, -y, z'
16 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr4+ 4
O2- -2
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_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Zr1 Zr4+ 2 a 0 0 0 1.95 1. 0
O1 O2- 4 d 0 0.5 0.196(3) 3.09 1. 0