#------------------------------------------------------------------------------
#$Date: 2017-10-16 01:16:12 +0300 (Mon, 16 Oct 2017) $
#$Revision: 202026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011024.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011024
loop_
_publ_author_name
'McFarlan, R L'
_publ_section_title              'The Structure of Ice III'
_journal_coden_ASTM              JCPSA6
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              253
_journal_page_last               259
_journal_paper_doi               10.1063/1.1749832
_journal_volume                  4
_journal_year                    1936
_chemical_formula_structural     'H2 O'
_chemical_formula_sum            'H2 O'
_chemical_name_mineral           'Ice III'
_chemical_name_systematic        'Dihydrogen oxide - Ice III'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      72
_symmetry_space_group_name_H-M   'I b a m S'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.2
_cell_length_b                   5.87
_cell_length_c                   7.17
_cell_volume                     429.3
_exptl_crystal_density_meas      1.11
_cod_database_code               1011024
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z
x,-y,-z
-x,-y,1/2-z
x,y,1/2-z
x,-y,1/2+z
-x,y,1/2+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
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_calc_flag
O1 O2- 16 k 0.126 0.218 0.0625 1. 0 d
H1 H1+ 8 e 0.25 0.25 0. 1. 0 d
H2 H1+ 8 f 0.126 0. 0. 1. 0 d
H3 H1+ 8 g 0. 0.218 0. 1. 0 d
H4 H1+ 4 d 0. 0.5 0.25 1. 0 d
H5 H1+ 4 ? -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 937
2 AMCSD 0017931