data_global
_chemical_name_mineral 'Mascagnite'
loop_
_publ_author_name
'Schlemper E O'
'Hamilton W C'
_journal_name_full 'Journal of Chemical Physics'
_journal_volume 44 
_journal_year 1966
_journal_page_first 4498
_journal_page_last 4509
_publ_section_title
;
 Neutron-diffraction study of the structures of ferroelectric and paraelectric
 ammonium sulfate
 Note: paraelectric, T = 298 K
;
_database_code_amcsd 0012986
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'N2 H8 S O4'
_cell_length_a 7.782
_cell_length_b 10.636
_cell_length_c 5.993
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 496.037
_exptl_crystal_density_diffrn      1.769
_symmetry_space_group_name_H-M 'P n a m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-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
N1   0.68950   0.40250   0.25000
N2   0.96770   0.70500   0.25000
H1   0.81000   0.37200   0.25000
H2   0.60000   0.34300   0.25000
H3   0.67600   0.45700   0.12200
H4   0.06900   0.64900   0.25000
H5   0.99100   0.79200   0.25000
H6   0.89300   0.68200   0.12400
S   0.24400   0.41920   0.25000
O1   0.06120   0.38870   0.25000
O2   0.27010   0.55590   0.25000
O3   0.32390   0.36650   0.04880
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
N1 0.02610 0.03090 0.02840 0.00250 0.00000 0.00000
N2 0.03220 0.02870 0.03350 -0.00130 0.00000 0.00000
H1 0.06630 0.11290 0.10430 0.04860 0.00000 0.00000
H2 0.09850 0.09450 0.09500 -0.04530 0.00000 0.00000
H3 0.07580 0.15590 0.10960 -0.00500 -0.01110 0.08240
H4 0.05560 0.08650 0.09050 0.01930 0.00000 0.00000
H5 0.14580 0.04700 0.14210 -0.02810 0.00000 0.00000
H6 0.11080 0.07850 0.10650 -0.00590 -0.05260 0.00390
S 0.02430 0.02920 0.02310 0.00250 0.00000 0.00000
O1 0.02210 0.08020 0.06320 -0.01300 0.00000 0.00000
O2 0.05190 0.02290 0.05190 0.00080 0.00000 0.00000
O3 0.05220 0.04760 0.03060 0.00920 0.00900 -0.01290