data_global
_chemical_name_mineral 'Coesite'
loop_
_publ_author_name
'Levien L'
'Prewitt C T'
_journal_name_full 'American Mineralogist'
_journal_volume 66 
_journal_year 1981
_journal_page_first 324
_journal_page_last 333
_publ_section_title
;
 High-pressure crystal structure and compressibility of coesite
 P = 1 atm anisotropic refinement
;
_database_code_amcsd 0000817
_chemical_formula_sum 'Si O2'
_cell_length_a 7.1356
_cell_length_b 12.3692
_cell_length_c 7.1736
_cell_angle_alpha 90
_cell_angle_beta 120.34
_cell_angle_gamma 90
_cell_volume 546.439
_exptl_crystal_density_diffrn      2.921
_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   0.14035   0.10833   0.07230
Si2   0.50674   0.15796   0.54072
O1   0.00000   0.00000   0.00000
O2   0.50000   0.11634   0.75000
O3   0.26610   0.12324   0.94010
O4   0.31140   0.10378   0.32800
O5   0.01750   0.21177   0.47840
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 0.00576 0.00504 0.00544 -0.00108 0.00294 -0.00074
Si2 0.00632 0.00574 0.00466 -0.00042 0.00309 -0.00031
O1 0.00961 0.00496 0.01087 -0.00232 0.00425 -0.00116
O2 0.01268 0.00938 0.00680 0.00000 0.00657 0.00000
O3 0.00961 0.01240 0.01068 -0.00185 0.00715 -0.00093
O4 0.01153 0.01178 0.00602 -0.00243 0.00212 -0.00178
O5 0.01018 0.00597 0.01320 -0.00004 0.00637 0.00058