
data_global
_chemical_name 'Zincite'
loop_
_publ_author_name
'Kihara K'
'Donnay G'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 23 
_journal_year 1985
_journal_page_first 647
_journal_page_last 654
_publ_section_title
;
 Anharmonic thermal vibrations in ZnO
 Model: 2-c, at T = 473 K
;
_chemical_formula_sum 'Zn O'
_cell_length_a 3.2533
_cell_length_b 3.2533
_cell_length_c 5.2073
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 47.730
_symmetry_space_group_name_H-M 'P 63 m c'
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_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   0.38200
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 0.02800 0.02800 0.00830 0.01400 0.00000 0.00000
O 0.02610 0.02610 0.00760 0.01305 0.00000 0.00000
