#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004178.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9004178
loop_
_publ_author_name
'Kihara, K.'
'Donnay, G.'
_publ_section_title
;
 Anharmonic thermal vibrations in ZnO
 Model: 2-c, at T = 293 K
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              647
_journal_page_last               654
_journal_volume                  23
_journal_year                    1985
_chemical_formula_sum            'O Zn'
_chemical_name_mineral           Zincite
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.2494
_cell_length_b                   3.2494
_cell_length_c                   5.2038
_cell_formula_units_Z            2
_cell_volume                     47.584
_database_code_amcsd             0005203
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    5.681
_cod_original_formula_sum        'Zn O'
_cod_database_code               9004178
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-y,x-y,z
x-y,-y,1/2+z
-x,-y,1/2+z
x,x-y,z
-x+y,-x,z
y,x,1/2+z
y,-x+y,1/2+z
-x+y,y,z
loop_
_atom_site_aniso_label
_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
Zn 0.01820 0.01820 0.00540 0.00910 0.00000 0.00000
O 0.01810 0.01810 0.00540 0.00905 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn 0.33333 0.66667 0.00000
O 0.33333 0.66667 0.38210
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005203
2 ChemSpider 2277402
