#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu 23 de May de 2024) $
#$Revision: 292002 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/56/9015632.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9015632
loop_
_publ_author_name
'McFarlan, R.'
_publ_section_title
;
 The Structure of Ice III
 _cod_database_code 1011024
;
_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_sum            'H7 O4'
_chemical_name_mineral           'Ice III'
_space_group_IT_number           72
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.2
_cell_length_b                   5.87
_cell_length_c                   7.17
_cell_formula_units_Z            4
_cell_volume                     429.297
_database_code_amcsd             0017931
_exptl_crystal_density_diffrn    1.099
_cod_duplicate_entry             1011024
_cod_original_formula_sum        'O4 H7'
_cod_database_code               9015632
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,1/2+z
1/2+x,1/2-y,+z
-x,y,1/2-z
1/2-x,1/2+y,-z
-x,y,1/2+z
1/2-x,1/2+y,+z
x,-y,1/2-z
1/2+x,1/2-y,-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 0.12600 0.21800 0.06250
H1 0.25000 0.25000 0.00000
H2 0.12600 0.00000 0.00000
H3 0.00000 0.21800 0.00000
H4 0.00000 0.50000 0.25000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017931
