data_global
_chemical_name_mineral 'Nickelboussingaultite'
loop_
_publ_author_name
'Treushnikov E N'
'Kuskov V I'
'Soboleva L V'
'Belov N V'
_journal_name_full 'Soviet Physics Crystallography'
_journal_volume 23 
_journal_year 1978
_journal_page_first 30
_journal_page_last 41
_publ_section_title
;
 Distribution of electron density in nickel ammonium sulphate hexahydrate
 [Ni*6H2O](NH4)2(SO4)2 from x-ray diffraction data
;
_database_code_amcsd 0015578
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'N2 H20 Ni S2 O14'
_cell_length_a 6.243
_cell_length_b 9.484
_cell_length_c 12.467
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 112.067
_cell_volume 684.080
_exptl_crystal_density_diffrn      1.918
_symmetry_space_group_name_H-M 'P 1 1 21/n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+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
N   0.77845   0.13556   0.34633 ?
H7   0.63400   0.08700   0.35600   0.02280
H8   0.80800   0.21300   0.30500   0.01646
H9   0.84100   0.07100   0.33800   0.02280
H10   0.83100   0.17500   0.41600   0.02913
Ni   0.50000   0.50000   0.50000 ?
S   0.16861  -0.09238   0.36337 ?
O1  -0.06436  -0.11650   0.32312 ?
O2   0.32473  -0.08593   0.27243 ?
O3   0.26179   0.04864   0.42481 ?
O4   0.15884  -0.22062   0.43327 ?
O5   0.29735  -0.00195   0.06649 ?
O6   0.00597   0.16859   0.10708 ?
O7   0.30469   0.33931   0.38990 ?
H1   0.41500   0.08600   0.07200   0.02153
H2   0.78900   0.47100   0.36200   0.02406
H3   0.90200   0.21300   0.09000   0.02026
H4   0.14500   0.24100   0.12500   0.00760
H5   0.37100   0.36400   0.32200   0.02406
H6   0.29100   0.24300   0.40800   0.02026
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
N 0.02957 0.02618 0.03512 0.00745 0.00270 0.00261
Ni 0.01801 0.01178 0.01472 0.00456 0.00062 0.00189
S 0.02176 0.01456 0.01748 0.00629 0.00143 0.00022
O1 0.02713 0.03910 0.02748 0.01450 0.00358 -0.00255
O2 0.02957 0.04164 0.02598 0.01378 0.00435 0.01088
O3 0.05847 0.02004 0.04134 0.00873 -0.00486 -0.01432
O4 0.03169 0.02156 0.02764 0.00850 0.00497 -0.00183
O5 0.02391 0.02693 0.02370 0.00904 0.00091 -0.00183
O6 0.03027 0.02329 0.02748 0.01188 -0.00420 -0.00500
O7 0.03005 0.02074 0.02307 0.00559 -0.00113 -0.00183