data_64776-ICSD
#©2011 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                64776
_audit_creation_date               1997/11/10
_audit_update_record               2007/04/01
_chemical_name_systematic          'Dihydrogen Oxide'
_chemical_formula_structural       'H2 O'
_chemical_formula_sum              'H2 O1'
_chemical_name_mineral             'Ice 1h'
_publ_section_title
;
The electron density distribution in ice Ih determined by single-
crystal X-ray diffractometry
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Chemical Physics' 1990 93 1412 1417 JCPSA6
2 'Acta Crystallographica B (39,1983-)' 1994 50 644 648 ASBSDK
3 'Golden Book of Phase Transitions, Wroclaw' 2002 1 1 123 GBOPT5
_publ_author_name                  'Goto, A.;Hondoh, T.;Mae, S.'
_cell_length_a                     4.506(3)
_cell_length_b                     4.506(3)
_cell_length_c                     7.346(3)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       129.17
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_refine_ls_R_factor_all            0.016
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x, x-y, -z+1/2'
  2	'-x+y, y, -z+1/2'
  3	'-y, -x, -z+1/2'
  4	'-x+y, -x, -z+1/2'
  5	'-y, x-y, -z+1/2'
  6	'x, y, -z+1/2'
  7	'-x, -x+y, z+1/2'
  8	'x-y, -y, z+1/2'
  9	'y, x, z+1/2'
 10	'x-y, x, z+1/2'
 11	'y, -x+y, z+1/2'
 12	'-x, -y, z+1/2'
 13	'-x, -x+y, -z'
 14	'x-y, -y, -z'
 15	'y, x, -z'
 16	'x-y, x, -z'
 17	'y, -x+y, -z'
 18	'-x, -y, -z'
 19	'x, x-y, z'
 20	'-x+y, y, z'
 21	'-y, -x, z'
 22	'-x+y, -x, z'
 23	'-y, x-y, z'
 24	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+	1
O2-	-2
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
O1 O2- 4 f 0.3333 0.6667 0.0618 1. 0 
H1 H1+ 4 f 0.3333 0.6667 0.198 0.5 0 
H2 H1+ 12 k 0.437 0.874 0.028 0.5 0 

#End of data_64776-ICSD


