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: X4P2, P = 4.45 GPa
;
_database_code_amcsd 0008751
_chemical_formula_sum 'Si O2'
_cell_length_a 7.0035
_cell_length_b 12.2462
_cell_length_c 7.1178
_cell_angle_alpha 90
_cell_angle_beta 120.708
_cell_angle_gamma 90
_cell_volume 524.868
_exptl_crystal_density_diffrn      3.041
_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   0.13737   0.11000   0.07059   0.00494
Si2   0.50834   0.15720   0.54402   0.00532
O1   0.00000   0.00000   0.00000   0.00887
O2   0.50000   0.10980   0.75000   0.00671
O3   0.25380   0.12928   0.92930   0.00887
O4   0.31800   0.10101   0.32540   0.00925
O5   0.02590   0.21265   0.47150   0.00861
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 0.00606 0.00486 0.00493 -0.00090 0.00336 -0.00072
Si2 0.00771 0.00600 0.00360 0.00034 0.00392 0.00004
O1 0.01286 0.00456 0.01119 -0.00224 0.00691 -0.00038
O2 0.00918 0.00912 0.00417 0.00000 0.00411 0.00000
O3 0.00771 0.01140 0.01025 -0.00112 0.00616 -0.00038
O4 0.00845 0.01140 0.00607 -0.00108 0.00205 -0.00114
O5 0.00992 0.00608 0.01195 0.00034 0.00691 0.00076