data_global
_chemical_name_mineral 'Coesite'
loop_
_publ_author_name
'Araki T'
'Zoltai T'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 129 
_journal_year 1969
_journal_page_first 381
_journal_page_last 387
_publ_section_title
;
 Refinement of a coesite structure
;
_database_code_amcsd 0010692
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Si O2'
_cell_length_a 7.173
_cell_length_b 12.328
_cell_length_c 7.175
_cell_angle_alpha 90
_cell_angle_beta 120.00
_cell_angle_gamma 90
_cell_volume 549.472
_exptl_crystal_density_diffrn      2.905
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1   0.35900   0.39160   0.42740
Si2   0.49340   0.15770   0.45960
O1   0.00000   0.00000   0.00000
O2   0.50000   0.11720   0.25000
O3   0.26700   0.12380   0.44180
O4   0.18910   0.39640   0.17550
O5   0.48070   0.28820   0.02120
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
Si1 0.00366 0.00254 0.00245 -0.00050 0.00098 -0.00147
Si2 0.00465 0.00370 0.00540 0.00163 0.00309 -0.00008
O1 0.00258 0.00570 0.01023 -0.00043 0.00117 0.00342
O2 0.00800 0.00832 0.01123 0.00000 0.00162 0.00000
O3 0.00848 0.00986 0.00786 0.00306 0.00215 -0.00035
O4 0.01329 0.01309 0.00399 -0.00213 0.00299 -0.00113
O5 0.00899 0.00454 0.02169 -0.00031 0.00647 -0.00093