data_global
_chemical_name_mineral 'Buddingtonite'
loop_
_publ_author_name
'Mookherjee M'
'Redfern S A T'
'Swainson I'
'Harlov D E'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 31 
_journal_year 2004
_journal_page_first 643
_journal_page_last 649
_publ_section_title
;
 Low-temperature behaviour of ammonium ion in buddingtonite
 [N(D/H)4AlSi3O8] from neutron powder diffraction
 Sample: T = 280 K
;
_database_code_amcsd 0008921
_chemical_formula_sum 'N D4 (Al Si3) O8'
_cell_length_a 8.83157
_cell_length_b 13.08541
_cell_length_c 7.20024
_cell_angle_alpha 90
_cell_angle_beta 116.147
_cell_angle_gamma 90
_cell_volume 746.943
_exptl_crystal_density_diffrn      2.324
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_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