data_27873-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                27873
_audit_creation_date               1986/08/05
_audit_update_record               2007/08/01
_chemical_name_systematic          'Dihydrogen Oxide - Ice 1h'
_chemical_formula_structural       'H2 O'
_chemical_formula_sum              'H2 O1'
_chemical_name_mineral             'Ice Ih'
_publ_section_title
;
The structure and residual entropy of ice
;
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' 1953 21 1311 1311 JCPSA6
_publ_author_name                  'Rundle, R.E.'
_cell_length_a                     4.51
_cell_length_b                     4.51
_cell_length_c                     7.34
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       129.29
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
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'
  8	'-x+y, y, z'
  9	'-y, -x, z'
 10	'-x+y, -x, z'
 11	'-y, x-y, z'
 12	'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- 2 b 0.3333 0.6667 0.0625 1. 0 
O2 O2- 2 b 0.3333 0.6667 0.4375 1. 0 
H1 H1+ 2 b 0.3333 0.6667 0.199 1. 0 
H2 H1+ 6 c 0.457 -.457 0.0272 0.3333 0 
H3 H1+ 6 c 0.546 -.546 0.983 0.3333 0 
H4 H1+ 12 d 0.467 0.563 0.488 0.1667 0 

#End of data_27873-ICSD


