#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005632.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_9005632
loop_
_publ_author_name
'Kolitsch, U.'
_publ_section_title
;
 The crystal structure of wycheproofite, NaAlZr(PO4)2(OH)2.H2O
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1029
_journal_page_last               1034
_journal_paper_doi               10.1127/0935-1221/2003/0015-1029
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum            'Al H4 Na0.884 O10.897 P2 Zr'
_chemical_name_mineral           Wycheproofite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.49
_cell_angle_beta                 98.57
_cell_angle_gamma                90.09
_cell_formula_units_Z            2
_cell_length_a                   5.263
_cell_length_b                   9.251
_cell_length_c                   9.480
_cell_volume                     429.605
_database_code_amcsd             0007022
_exptl_crystal_density_diffrn    2.929
_cod_original_formula_sum        'Na.884 Al Zr P2 O10.897 H4'
_cod_database_code               9005632
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na 0.26390 0.28120 0.46700 0.88400 0.03200 Na 0
Al -0.24750 0.07698 -0.49748 1.00000 0.00770 Al 0
Zr 0.25452 0.25660 0.01905 1.00000 0.00557 Zr 0
P1 0.80580 0.14282 0.19870 1.00000 0.00620 P 0
P2 -0.30720 0.34173 -0.18984 1.00000 0.00590 P 0
O1 0.82910 0.17850 0.36910 1.00000 0.00930 O 0
O2 0.25590 0.02840 -0.11280 1.00000 0.01390 O 0
O3 0.06140 0.19490 0.16750 1.00000 0.01220 O 0
O4 0.59120 0.23560 0.14830 1.00000 0.01210 O 0
O5 0.26130 0.48550 0.15130 1.00000 0.01390 O 0
O6 -0.33500 0.26710 -0.36170 1.00000 0.00980 O 0
O7 -0.08340 0.27700 -0.11150 1.00000 0.01360 O 0
O8 0.44580 0.30970 -0.13440 1.00000 0.01200 O 0
O-h9 0.09700 0.10610 -0.40010 1.00000 0.00990 O 0
O-h10 -0.58990 0.02880 -0.61040 1.00000 0.01000 O 0
Ow11 0.43060 0.52640 0.54360 0.50700 0.05300 O 0
Ow12 0.10300 0.48530 0.62900 0.39000 0.06600 O 0
H12A 0.17000 0.40900 0.60700 1.00000 0.04000 H 0
H12B 0.95100 0.49500 0.52200 1.00000 0.04000 H 0
H9 0.13700 0.15700 -0.33400 1.00000 0.04000 H 0
H10 -0.62100 0.00700 -0.68800 1.00000 0.04000 H 0
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
;
2023-05-18T08:41:40+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
;
2024-08-02T12:21:00+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh9' -> 'O-h9'
'Oh10' -> 'O-h10'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007022
