#------------------------------------------------------------------------------
#$Date: 2017-09-11 15:25:09 +0200 (lun 11 de sep de 2017) $
#$Revision: 200452 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/04/1010479.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010479
loop_
_publ_author_name
'Brown, C J'
'Cox, E G'
_publ_section_title
;
The Crystal Structure of Potassium Sulphamate
;
_journal_coden_ASTM              JCSOA9
_journal_name_full               'Journal of the Chemical Society'
_journal_page_first              1
_journal_page_last               10
_journal_volume                  1940
_journal_year                    1940
_chemical_formula_structural     'N H2 S O3 K'
_chemical_formula_sum            'H2 K N O3 S'
_chemical_name_systematic        'Potassium amidosulfate'
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      57
_symmetry_space_group_name_Hall  '-P 2a 2ab'
_symmetry_space_group_name_H-M   'P b m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.32
_cell_length_b                   8.28
_cell_length_c                   5.9
_cell_volume                     406.4
_cod_database_code               1010479
_cod_depositor_comments
;
 Removing dummy H atoms since the hydrogen atoms they represent are already
 marked using the _atom_site_attached_hydrogens data item.

 Antanas Vaitkus,
 2017-09-11
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
1/2-x,-y,z
1/2+x,1/2-y,-z
-x,-y,-z
x,1/2-y,z
1/2+x,y,-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 c 0.25 0. 0.663 1. 0 d
S1 S6+ 4 d 0.137 0.25 0.18 1. 0 d
N1 N3- 4 d 0.312 0.25 0.285 1. 2 d
O1 O2- 4 d 0.157 0.25 0.937 1. 0 d
O2 O2- 8 e 0.058 0.108 0.263 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
S6+ 6.000
N3- -3.000
O2- -2.000
