#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009246.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_9009246
loop_
_publ_author_name
'Saalfeld, H.'
'Jarchow, O.'
_publ_section_title
;
 Die Kristallstruktur von Nordstrandit, Al(OH)3
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              185
_journal_page_last               191
_journal_volume                  109
_journal_year                    1968
_chemical_formula_sum            'Al H3 O3'
_chemical_name_mineral           Nordstrandite
_space_group_IT_number           2
_symmetry_space_group_name_Hall
'-P 1 (-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)'
_symmetry_space_group_name_H-M   'I -1'
_cell_angle_alpha                109.33
_cell_angle_beta                 97.66
_cell_angle_gamma                88.34
_cell_formula_units_Z            8
_cell_length_a                   8.752
_cell_length_b                   5.069
_cell_length_c                   10.244
_cell_volume                     424.962
_database_code_amcsd             0014701
_exptl_crystal_density_diffrn    2.438
_cod_original_formula_sum        'Al (O3 H3)'
_cod_database_code               9009246
loop_
_space_group_symop_operation_xyz
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
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Al1 0.16730 0.50450 0.00170 0.01013 Al 0
Al2 0.33110 -0.01480 0.00100 0.01013 Al 0
O-H1 0.17990 0.13500 -0.11530 0.00519 O 1
O-H2 0.66160 0.59230 -0.09940 0.01013 O 1
O-H3 0.49080 0.04670 -0.11340 0.01229 O 1
O-H4 0.97410 0.57310 -0.09930 0.01140 O 1
O-H5 0.29200 0.62090 -0.11510 0.01077 O 1
O-H6 0.81430 0.09490 -0.09350 0.01938 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:51:30+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014701
