data_Wurtzite_ZnO

_audit_creation_date 2020-09-24
_chemical_name_common 'Zinc oxide'
_chemical_formula_structural 'Zn O'
_chemical_formula_sum 'O1 Zn1'
_citation_title 'Modified from J. Phys. Chem. C2015, 119, 11598−11611 PBE functionals - assuming 20-300K from ref 64'

_cell_length_a 3.2886
_cell_length_b 3.2886
_cell_length_c 5.2994
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0

_space_group_name_H-M_alt 'P 63 m c'
_space_group_IT_number 186
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 '-x, -x+y, z+1/2'
2 'x-y, -y, z+1/2'
3 'y, x, z+1/2'
4 'x-y, x, z+1/2'
5 'y, -x+y, z+1/2'
6 '-x, -y, z+1/2'
7 'x, x-y, z'
8 '-x+y, y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn 0.3333333333 0.6666666667 0.0000
O  0.3333333333 0.6666666667 0.3819
