data_global
_chemical_name_mineral 'Adamantane-methane-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: C10H16(CH4)5(H2O)34, T = 123 K
;
_database_code_amcsd 0019152
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'O34 H100.424 C15.916'
_cell_length_a 12.3304
_cell_length_b 12.3304
_cell_length_c 9.9206
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1306.240
_exptl_crystal_density_diffrn      1.063
_symmetry_space_group_name_H-M 'P 6/m m m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,z'
  'x,x-y,-z'
  '-x+y,-x,-z'
  'x-y,x,z'
  '-y,-x,z'
  'y,x,-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,z'
  '-x+y,y,-z'
  'x,y,-z'
  '-x,-y,z'
  'x,x-y,z'
  '-x,-x+y,-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,z'
  '-y,-x,-z'
  '-y,x-y,-z'
  'y,-x+y,z'
  '-x+y,y,z'
  'x-y,-y,-z'
  '-x,-y,-z'
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   0.33333   0.66667   0.13820   1.00000   0.02800
H1   0.33333   0.66667   0.06300   0.50000   0.04200
H2   0.29900   0.59700   0.15900   0.50000   0.04200
O2   0.13016   0.26030   0.00000   1.00000   0.02810
H3   0.05900   0.22300   0.00000   0.50000   0.04200
H4   0.15300   0.30700   0.06300   0.50000   0.04200
O3   0.00000   0.38760   0.35997   1.00000   0.02720
H5   0.00000   0.45200   0.35900   0.50000   0.04100
H6   0.05800   0.39400   0.33300   0.50000   0.04100
H7   0.00000   0.38100   0.44600   0.50000   0.04100
O4   0.20945   0.41890   0.22274   1.00000   0.02790
H8   0.24300   0.48600   0.20400   0.50000   0.04200
H9   0.14800   0.40600   0.26800   0.50000   0.04200
H10   0.18800   0.37600   0.16100   0.50000   0.04200
C1   0.50000   0.50000   0.00000   0.92000   0.04500
H11   0.51980   0.57390   0.05820   0.35000   0.06800
C2   0.33333   0.66667   0.50000   0.87200   0.05800
H12   0.40060   0.73380   0.55640   0.29100   0.08600
C3   0.07140   0.14290   0.50000   0.84000   0.08300
H13   0.11650   0.23310   0.50000   0.84000   0.12500
C4   0.00000   0.00000   0.30100   0.48000   0.09200
C5   0.06190   0.12370   0.36200   0.45100   0.12200
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 0.02630 0.02630 0.03100 0.01310 0.00000 0.00000
O2 0.02550 0.02710 0.03220 0.01350 0.00000 0.00000
O3 0.02610 0.02590 0.02980 0.01300 0.00000 -0.00180
O4 0.02580 0.02660 0.03160 0.01330 0.00010 0.00010
C1 0.04900 0.04900 0.04200 0.02700 0.00000 0.00000
C2 0.06300 0.06300 0.04600 0.03170 0.00000 0.00000
C3 0.04800 0.04100 0.15800 0.02040 0.00000 0.00000
C4 0.06000 0.06000 0.16000 0.03000 0.00000 0.00000
C5 0.11500 0.08400 0.15700 0.04200 -0.01800 -0.03700