data_(D2O)46_Xe8
_audit_creation_date               2013/02/01
_chemical_name_systematic          'Xenon Dideuteriohydrate (8/46)'
_chemical_formula_structural       'Xe8 (D2 O)46'
_chemical_formula_sum              'D92 O46 Xe8'
_cell_length_a                     11.8404(2)
_cell_length_b                     11.8404(2)
_cell_length_c                     11.8404(2)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       1659.97
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P m -3 n'
_symmetry_Int_Tables_number        223
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'z+1/2, -y+1/2, x+1/2'
  2	'y+1/2, -x+1/2, z+1/2'
  3	'x+1/2, -z+1/2, y+1/2'
  4	'-z+1/2, y+1/2, -x+1/2'
  5	'-y+1/2, x+1/2, -z+1/2'
  6	'-x+1/2, z+1/2, -y+1/2'
  7	'z+1/2, y+1/2, -x+1/2'
  8	'y+1/2, x+1/2, -z+1/2'
  9	'x+1/2, z+1/2, -y+1/2'
 10	'-z+1/2, -y+1/2, x+1/2'
 11	'-y+1/2, -x+1/2, z+1/2'
 12	'-x+1/2, -z+1/2, y+1/2'
 13	'-z+1/2, y+1/2, x+1/2'
 14	'-y+1/2, x+1/2, z+1/2'
 15	'-x+1/2, z+1/2, y+1/2'
 16	'z+1/2, -y+1/2, -x+1/2'
 17	'y+1/2, -x+1/2, -z+1/2'
 18	'x+1/2, -z+1/2, -y+1/2'
 19	'-z+1/2, -y+1/2, -x+1/2'
 20	'-y+1/2, -x+1/2, -z+1/2'
 21	'-x+1/2, -z+1/2, -y+1/2'
 22	'z+1/2, y+1/2, x+1/2'
 23	'y+1/2, x+1/2, z+1/2'
 24	'x+1/2, z+1/2, y+1/2'
 25	'z, x, -y'
 26	'y, z, -x'
 27	'x, y, -z'
 28	'-z, -x, y'
 29	'-y, -z, x'
 30	'-x, -y, z'
 31	'z, -x, y'
 32	'y, -z, x'
 33	'x, -y, z'
 34	'-z, x, -y'
 35	'-y, z, -x'
 36	'-x, y, -z'
 37	'-z, x, y'
 38	'-y, z, x'
 39	'-x, y, z'
 40	'z, -x, -y'
 41	'y, -z, -x'
 42	'x, -y, -z'
 43	'-z, -x, -y'
 44	'-y, -z, -x'
 45	'-x, -y, -z'
 46	'z, x, y'
 47	'y, z, x'
 48	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
D1+	1
O2-	-2
Xe0+	0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
O1 O2- 16 i 0.1837(2) 0.1837(2) 0.1837(2) 1. 0 0.53(7) 
O2 O2- 24 k 0 0.3088(3) 0.1169(2) 1. 0 0.79(7) 
O3 O2- 6 c 0 0.5 0.250 1. 0 0.37(10) 
D1 D1+ 16 i 0.2304(3) 0.2304(3) 0.2304(3) 0.5 0 1.0(2) 
D2 D1+ 24 k 0 0.4332(5) 0.2037(5) 0.5 0 1.4(2) 
D3 D1+ 24 k 0 0.3790(5) 0.1587(5) 0.5 0 1.4(2) 
D4 D1+ 24 k 0 0.3164(5) 0.0354(4) 0.5 0 1.3(2) 
D5 D1+ 48 l 0.0672(4) 0.2654(4) 0.1383(4) 0.5 0 1.3(1) 
D6 D1+ 48 l 0.1177(3) 0.2285(4) 0.1600(4) 0.5 0 1.1(1) 
Xe1 Xe0+ 6 d 0.250 0.5 0 1. 0 0.9(2) 
Xe2 Xe0+ 2 a 0 0 0 1. 0 0.3(2) 


