data_global
_chemical_name_mineral 'Boussingaultite'
loop_
_publ_author_name
'Margulis T N'
'Templeton D H'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 117 
_journal_year 1962
_journal_page_first 344
_journal_page_last 357
_publ_section_title
;
 Crystal structure and hydrogen bonding of magnesium ammonium sulfate
 hexahydrate
;
_database_code_amcsd 0010599
_chemical_formula_sum 'Mg S2 O14 N2 H20'
_cell_length_a 9.324
_cell_length_b 12.597
_cell_length_c 6.211
_cell_angle_alpha 90
_cell_angle_beta 107.14
_cell_angle_gamma 90
_cell_volume 697.110
_exptl_crystal_density_diffrn      1.718
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg   0.00000   0.00000   0.00000 ?
S   0.09530  -0.36050   0.25750 ?
O1  -0.04690  -0.41740   0.21160 ?
O2   0.21850  -0.43280   0.37180 ?
O3   0.11850  -0.32110   0.04560 ?
O4   0.09510  -0.27020   0.40890 ?
O5   0.16030  -0.10940  -0.03070 ?
O6   0.16850   0.10420   0.16560 ?
O7  -0.00170  -0.06870   0.29860 ?
N   0.13210   0.35090   0.36110 ?
H1   0.21000   0.10000   0.30000   0.05066
H2   0.02000  -0.13100   0.32000   0.05066
H3   0.26000  -0.09000   0.05000   0.05066
H4   0.06000   0.33300   0.21000   0.05066
H5   0.15000  -0.17800  -0.01000   0.05066
H6   0.21000   0.30500   0.40000   0.05066
H7   0.17000   0.42200   0.36000   0.05066
H8   0.40000  -0.43800   0.31000   0.05066
H9   0.23000   0.12000   0.10000   0.05066
H10   0.09000   0.34600   0.45000   0.05066
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mg 0.02252 0.02572 0.02302 -0.00227 0.00576 -0.00038
S 0.02252 0.02894 0.02855 0.00199 0.00750 0.00170
O1 0.03097 0.05708 0.05889 -0.00426 0.00670 0.00947
O2 0.02855 0.03216 0.03926 0.01052 0.00804 0.00568
O3 0.04223 0.03457 0.02855 0.00512 0.01340 0.00568
O4 0.05228 0.03457 0.03569 0.00682 0.01340 -0.00379
O5 0.02373 0.02814 0.04283 0.00313 0.00804 0.00379
O6 0.03177 0.03939 0.02855 -0.00881 0.00536 -0.00379
O7 0.03217 0.02733 0.03034 0.00171 0.01072 0.00379
N 0.04022 0.04341 0.03926 -0.00171 0.01607 -0.00189