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: X1P7, P = 7.814 GPa
;
_database_code_amcsd 0008755
_chemical_formula_sum 'Si O2'
_cell_length_a 6.9126
_cell_length_b 12.1610
_cell_length_c 7.0746
_cell_angle_alpha 90
_cell_angle_beta 120.910
_cell_angle_gamma 90
_cell_volume 510.255
_exptl_crystal_density_diffrn      3.129
_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   0.13505   0.11103   0.06876   0.00570
Si2   0.50932   0.15664   0.54624   0.00545
O1   0.00000   0.00000   0.00000   0.01051
O2   0.50000   0.10620   0.75000   0.00747
O3   0.24700   0.13280   0.92170   0.00937
O4   0.32180   0.10000   0.32390   0.00975
O5   0.03180   0.21250   0.46920   0.00899
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 0.00634 0.00554 0.00579 -0.00099 0.00356 -0.00101
Si2 0.00652 0.00480 0.00579 -0.00055 0.00374 -0.00067
O1 0.01051 0.01049 0.00859 -0.00292 0.00347 -0.00112
O2 0.01087 0.00450 0.00933 0.00000 0.00693 0.00000
O3 0.00838 0.01573 0.00635 0.00037 0.00565 0.00000
O4 0.01105 0.01124 0.00523 -0.00073 0.00274 -0.00187
O5 0.00980 0.00749 0.01083 -0.00037 0.00638 -0.00037