data_global
_chemical_name_mineral 'Coesite'
loop_
_publ_author_name
'Angel R J'
'Shaw C S J'
'Gibbs G V'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 30 
_journal_year 2003
_journal_page_first 167
_journal_page_last 176
_publ_section_title
;
 Compression mechanisms of coesite
 Sample: X1air, in air, P = 0.0001 GPa
;
_database_code_amcsd 0008746
_chemical_formula_sum 'Si O2'
_cell_length_a 7.1366
_cell_length_b 12.3723
_cell_length_c 7.1749
_cell_angle_alpha 90
_cell_angle_beta 120.330
_cell_angle_gamma 90
_cell_volume 546.808
_exptl_crystal_density_diffrn      2.919
_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
_atom_site_U_iso_or_equiv
Si1   0.14023   0.10836   0.07236   0.00673
Si2   0.50676   0.15804   0.54067   0.00694
O1   0.00000   0.00000   0.00000   0.01064
O2   0.50000   0.11637   0.75000   0.00993
O3   0.26630   0.12316   0.94020   0.01099
O4   0.31100   0.10382   0.32800   0.01169
O5   0.01730   0.21194   0.47890   0.01064
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 0.00717 0.00535 0.00738 -0.00093 0.00352 -0.00050
Si2 0.00803 0.00620 0.00694 -0.00035 0.00406 -0.00012
O1 0.01115 0.00698 0.01341 -0.00417 0.00599 -0.00260
O2 0.01288 0.01109 0.00758 0.00000 0.00657 0.00000
O3 0.01076 0.01218 0.01282 -0.00220 0.00812 -0.00039
O4 0.01269 0.01179 0.00699 -0.00263 0.00251 -0.00175
O5 0.01115 0.00574 0.01477 -0.00015 0.00638 0.00058