###############################################################################
# Sawada, H.;Wang, R.;Sleight, A.W. (1996)
# Journal of Solid State Chemistry 122, 148-150
# An electron density residual study of zinc oxide
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_82028-ICSD
_database_code_ICSD                82028
_audit_creation_date               1999-11-30
_chemical_name_systematic
'Zinc oxide'
_chemical_formula_structural       
'Zn O'
_chemical_formula_sum              
'O1 Zn1'
_publ_section_title                
'O1 Zn1'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Solid State Chemistry' 1996 122 148 150 JSSCBI
loop_
_publ_author_name
Sawada, H.;Wang, R.;Sleight, A.W.
_cell_length_a                     3.2488(1)
_cell_length_b                     3.2488(1)
_cell_length_c                     5.2054(1)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       47.5806
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_refine_ls_R_factor_all            0.0352
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
 1 'x,y,z'
 2 'x-y,-y,1/2+z'
 3 '-y,x-y,z'
 4 '-x,-y,1/2+z'
 5 'x,x-y,z'
 6 '-y,-x,z'
 7 'x-y,x,1/2+z'
 8 '-x+y,-x,z'
 9 'y,x,1/2+z'
 10 '-x,-x+y,1/2+z'
 11 'y,-x+y,1/2+z'
 12 '-x+y,y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+     2.
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
Zn1 Zn2+ 2 b 0.6667 0.3333 0 0.0 1.
O1 O2- 2 b 0.6667 0.3333 0.619(3) 0.0 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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
Zn1 Zn2+ 0.0201(3) 0.0201(3) 0.00625(4) 0.0101(2) 0 0
O1 O2- 0.020(1) 0.020(1) 0.0059(2) 0.010(1) 0 0
#End of data_82028-ICSD
