data_global
_chemical_name_mineral 'Acetylene-hydrate'
loop_
_publ_author_name
'Kirchner M T'
'Boese R'
'Billups W E'
'Norman L R'
_journal_name_full 'Journal of the American Chemical Society'
_journal_volume 126 
_journal_year 2004
_journal_page_first 9407
_journal_page_last 9412
_publ_section_title
;
 Gas hydrate single-crystal structure analyses
 Sample: (C2H2)7.2(H2O)46, T = 143 K
;
_database_code_amcsd 0019156
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'O23 H46 C8.028'
_cell_length_a 11.895
_cell_length_b 11.895
_cell_length_c 11.895
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1683.036
_exptl_crystal_density_diffrn      1.008
_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
O1   0.00000   0.30797   0.11699   1.00000   0.03580
H1   0.00000   0.32200   0.04300   0.50000   0.05400
H2   0.05600   0.27400   0.14600   0.50000   0.05400
H3   0.00000   0.36700   0.15400   0.50000   0.05400
O2   0.18388   0.18388   0.18388   1.00000   0.03590
H4   0.22300   0.22300   0.22300   0.50000   0.05400
H5   0.16000   0.12600   0.22000   0.50000   0.05400
O3   0.00000   0.50000   0.25000   1.00000   0.03640
H6   0.00000   0.44100   0.20100   0.50000   0.05500
C1   0.00000   0.00000   0.05210   0.08000   0.05000
C2   0.00000   0.03350   0.04000   0.05900   0.05000
C3   0.25900   0.45120   0.00000   0.42000   0.09600
C4   0.29820   0.50000   0.00000   0.30000   0.23000
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
O1 0.03550 0.03590 0.03590 0.00000 0.00000 -0.00010
O2 0.03590 0.03590 0.03590 0.00010 0.00010 0.00010
O3 0.03670 0.03670 0.03600 0.00000 0.00000 0.00000
C3 0.07000 0.09300 0.12900 0.04100 0.00000 0.00000
C4 0.05000 0.42000 0.21000 0.00000 0.00000 0.00000