#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009442.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_9009442
loop_
_publ_author_name
'Fanfani, L.'
'Nunzi, A.'
'Zanazzi, P. F.'
_publ_section_title
;
 The crystal structure of wardite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              598
_journal_page_last               605
_journal_paper_doi               10.1180/minmag.1970.037.289.10
_journal_volume                  37
_journal_year                    1970
_chemical_compound_source        'Fairfield, Utah, USA'
_chemical_formula_sum            'Al3 H8 Na O14 P2'
_chemical_name_mineral           Wardite
_space_group_IT_number           92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.03
_cell_length_b                   7.03
_cell_length_c                   19.04
_cell_volume                     940.974
_database_code_amcsd             0014451
_exptl_crystal_density_diffrn    2.809
_cod_original_formula_sum        'P2 Al3 Na O14 H8'
_cod_database_code               9009442
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,-z
1/2-y,1/2+x,1/4+z
1/2-x,1/2+y,1/4-z
-x,-y,1/2+z
-y,-x,1/2-z
1/2+y,1/2-x,3/4+z
1/2+x,1/2-y,3/4-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
P 0.14270 0.36590 0.34880 0.01115 P 0
Al(1) 0.39840 0.10570 0.25810 0.01077 Al 0
Al(2) 0.10290 0.10290 0.00000 0.01520 Al 0
Na 0.37330 0.37330 0.50000 0.02812 Na 0
O(1) -0.03170 0.42790 0.30910 0.02343 O 0
O(2) 0.29600 0.51120 0.33780 0.02077 O 0
O(3) 0.20310 0.17710 0.32160 0.02533 O 0
O(4) 0.09940 0.35320 0.42740 0.01976 O 0
O-H(5) 0.13260 0.35370 -0.03940 0.02077 O 1
Wat(6) 0.18830 0.02940 0.19150 0.02875 O 2
O-H(7) 0.40830 0.34890 0.21730 0.02001 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:17:22+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:20+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH(5)' -> 'O-H(5)'
'OH(7)' -> 'O-H(7)'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014451
