#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu 23 de May de 2024) $
#$Revision: 292002 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/49/9014986.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_9014986
loop_
_publ_author_name
'Engelhardt, H.'
'Kamb, B.'
_publ_section_title
;
 Structure of ice IV, a metastable high-pressure phase
 Note: T = 110 K, synthesized at 4-5.5 kb
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              5887
_journal_page_last               5899
_journal_paper_doi               10.1063/1.442040
_journal_volume                  75
_journal_year                    1981
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 O'
_chemical_name_mineral           'Ice IV'
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-P 3* 2n'
_symmetry_space_group_name_H-M   'R -3 c :R'
_cell_angle_alpha                70.1
_cell_angle_beta                 70.1
_cell_angle_gamma                70.1
_cell_length_a                   7.60
_cell_length_b                   7.60
_cell_length_c                   7.60
_cell_formula_units_Z            16
_cell_volume                     375.394
_database_code_amcsd             0018368
_exptl_crystal_density_diffrn    1.275
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'O H2'
_cod_database_code               9014986
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2-z,1/2-y
-z,-x,-y
1/2+y,1/2+x,1/2+z
y,z,x
1/2-z,1/2-y,1/2-x
-x,-y,-z
1/2+x,1/2+z,1/2+y
z,x,y
1/2-y,1/2-x,1/2-z
-y,-z,-x
1/2+z,1/2+y,1/2+x
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.02493 0.01767 0.02275 -0.00508 -0.00944 -0.02227
O2 0.01815 0.01815 0.01815 -0.01017 -0.01017 -0.01017
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 0.38040 -0.11090 -0.23960 1.00000 ?
O2 0.08550 0.08550 0.08550 1.00000 ?
H1 0.03000 0.03000 0.03000 0.50000 0.02406
H2 0.14000 0.18000 0.01000 0.50000 0.02406
H3 0.21000 0.33000 -0.10000 0.50000 0.02406
H4 0.30000 -0.01000 -0.28000 0.50000 0.02406
H5 0.22000 0.11000 -0.34000 0.50000 0.02406
H6 0.28000 0.41000 -0.02000 0.50000 0.02406
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018368
