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: ferroelectric, T = 180 K
;
_database_code_amcsd 0012987
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'N2 H8 S O4'
_cell_length_a 7.837
_cell_length_b 10.61
_cell_length_c 5.967
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 496.159
_exptl_crystal_density_diffrn      1.769
_symmetry_space_group_name_H-M 'P n a 21'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,1/2+z'
  '-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1   0.68080   0.39580   0.24500
N2   0.97960   0.69990   0.25600
H1   0.77100   0.33600   0.20200
H2   0.56400   0.36000   0.20600
H3   0.69100   0.48000   0.15700
H4   0.68200   0.41200   0.40800
H5   0.09200   0.65800   0.22200
H6   0.99000   0.79300   0.26500
H7   0.89600   0.67000   0.14200
H8   0.94500   0.67200   0.41200
S   0.24300   0.42100   0.25000
O1   0.06100   0.40200   0.21200
O2   0.28400   0.55700   0.22200
O3   0.33900   0.34600   0.08300
O4   0.29400   0.38200   0.47700
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 0.02930 0.00800 0.02240 -0.00460 -0.00360 0.00670
N2 0.02460 0.00570 0.02560 0.00040 -0.00880 0.00480
H1 0.10300 0.03650 0.07320 0.03750 0.04790 0.00450
H2 0.04290 0.04620 0.05860 -0.01100 -0.00730 0.00710
H3 0.04980 0.01540 0.03100 0.00930 0.01900 0.02980
H4 0.03420 0.05360 0.04830 0.00420 0.01020 -0.01570
H5 0.04610 0.07080 0.02560 0.02530 0.00920 0.02410
H6 0.09210 0.00860 0.07610 0.00670 -0.03010 -0.02250
H7 0.06540 0.03600 0.05610 -0.01390 -0.03080 0.01700
H8 0.02610 0.06390 0.04580 -0.00460 -0.00400 0.01090
S 0.02210 0.00910 0.03070 0.00040 -0.00210 -0.00190
O1 0.01650 0.02800 0.02650 -0.00460 -0.00540 -0.00060
O2 0.02650 0.00800 0.02450 -0.00590 0.00330 -0.00290
O3 0.02860 0.01370 0.02310 0.00210 0.00900 0.00130
O4 0.02770 0.01310 0.01770 0.00040 -0.00210 0.00190