#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/73/9007328.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_9007328
loop_
_publ_author_name
'Mookherjee, M.'
'Redfern, S. A. T.'
'Swainson, I.'
'Harlov, D. E.'
_publ_section_title
;
 Low-temperature behaviour of ammonium ion in buddingtonite
 [N(D/H)4AlSi3O8] from neutron powder diffraction
 Sample: T = 280 K
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              643
_journal_page_last               649
_journal_paper_doi               10.1007/s00269-004-0425-8
_journal_volume                  31
_journal_year                    2004
_chemical_formula_sum            'Al D4 N O8 Si3'
_chemical_name_mineral           'Buddingtonite (deuterated)'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.147
_cell_angle_gamma                90
_cell_length_a                   8.83157
_cell_length_b                   13.08541
_cell_length_c                   7.20024
_cell_formula_units_Z            4
_cell_volume                     746.943
_diffrn_ambient_temperature      280
_exptl_crystal_density_diffrn    2.324
_cod_original_formula_sum        'N D4 (Al Si3) O8'
_cod_database_code               9007328
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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
N 0.29550 0.00000 0.14860 1.00000 0.03027
D1 0.41700 0.02000 0.21860 0.50000 0.09924
D2 0.26470 -0.03600 0.24920 0.50000 0.09924
D3 0.27620 -0.04650 0.03030 0.50000 0.09924
D4 0.22440 0.06250 0.09610 0.50000 0.09924
Al1 0.70650 0.11920 0.34740 0.25000 0.01270
Si1 0.70650 0.11920 0.34740 0.75000 0.01270
Al2 0.02220 0.19360 0.23650 0.25000 0.01079
Si2 0.02220 0.19360 0.23650 0.75000 0.01079
O1 0.00000 0.15840 0.00000 1.00000 0.00317
O2 0.66520 0.00000 0.28980 1.00000 0.00317
O3 0.82650 0.15800 0.22360 1.00000 0.00317
O4 0.04180 0.31230 0.26310 1.00000 0.00317
O5 0.16970 0.12700 0.40960 1.00000 0.00317
_database_code_amcsd 0008921
