data_global
_chemical_name_mineral 'Hydrate - ethylene oxide'
loop_
_publ_author_name
'McMullan R K'
'Jeffery G A'
_journal_name_full 'Journal of Chemical Physics'
_journal_volume 42 
_journal_year 1965
_journal_page_first 2725
_journal_page_last 2732
_publ_section_title
;
 Polyhedral clathrate hydrates. IX. Structure of ethylene oxide hydrate
 Sample: T = -25 C, 6.4C2H4O*46H2O
;
_database_code_amcsd 0012975
_chemical_formula_sum 'C6.2 O26 H46'
_cell_length_a 12.03
_cell_length_b 12.03
_cell_length_c 12.03
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1740.992
_exptl_crystal_density_diffrn      1.024
_symmetry_space_group_name_H-M 'P m 3 n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'z,-x,y'
  '-y,z,-x'
  'x,-y,z'
  '-z,x,-y'
  'y,-z,x'
  '-x,y,-z'
  '1/2+x,1/2-z,1/2-y'
  '1/2-z,1/2+y,1/2+x'
  '1/2+y,1/2-x,1/2-z'
  '1/2-x,1/2+z,1/2+y'
  '1/2+z,1/2-y,1/2-x'
  '1/2-y,1/2+x,1/2+z'
  '1/2+x,1/2+z,1/2+y'
  '1/2-z,1/2-y,1/2-x'
  '1/2+y,1/2+x,1/2+z'
  '1/2-x,1/2-z,1/2-y'
  '1/2+z,1/2+y,1/2+x'
  '1/2-y,1/2-x,1/2-z'
  'z,x,-y'
  '-y,-z,x'
  'x,y,-z'
  '-z,-x,y'
  'y,z,-x'
  '-x,-y,z'
  '-z,x,y'
  'y,-z,-x'
  '-x,y,z'
  'z,-x,-y'
  '-y,z,x'
  'x,-y,-z'
  '1/2-x,1/2+z,1/2-y'
  '1/2+z,1/2-y,1/2+x'
  '1/2-y,1/2+x,1/2-z'
  '1/2+x,1/2-z,1/2+y'
  '1/2-z,1/2+y,1/2-x'
  '1/2+y,1/2-x,1/2+z'
  '1/2-x,1/2-z,1/2+y'
  '1/2+z,1/2+y,1/2-x'
  '1/2-y,1/2-x,1/2+z'
  '1/2+x,1/2+z,1/2-y'
  '1/2-z,1/2-y,1/2+x'
  '1/2+y,1/2+x,1/2-z'
  '-z,-x,-y'
  'y,z,x'
  '-x,-y,-z'
  'z,x,y'
  '-y,-z,-x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
C2O6   0.00000   0.00000   0.00000   0.20000   0.13932
C4   0.00000   0.25520   0.43880   0.25000   0.12665
C4A   0.05910   0.24480   0.48420   0.12500   0.12665
O5   0.15270   0.50000   0.00000   0.16667   0.15198
O5A   0.00000   0.34380   0.47350   0.16667   0.15198
Ow1   0.18362   0.18362   0.18362   1.00000   0.04471
Ow2   0.00000   0.30710   0.11819   1.00000   0.04420
Ow3   0.00000   0.50000   0.25000   1.00000   0.04331
H7   0.23500   0.23500   0.23500   0.50000   0.07599
H8   0.00000   0.42330   0.19670   0.50000   0.07599
H9   0.00000   0.37670   0.16667   0.50000   0.07599
H10   0.00000   0.33500   0.03500   0.50000   0.07599
H11   0.07500   0.24830   0.13500   0.50000   0.07599
H12   0.10330   0.22170   0.16330   0.50000   0.07599