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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/04/2310444.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2310444
loop_
_publ_author_name
'Montgomery, H.'
'Lingafelter, E.C.'
_publ_section_title
;
 The Crystal Structure of Tutton's Salts. III. Copper Ammonium Sulfate
 Hexahydrate
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              659
_journal_page_last               662
_journal_volume                  20
_journal_year                    1966
_chemical_formula_sum            'Cu H20 N2 O14 S2'
_chemical_name_systematic        '(N H4)2 Cu (S O4)2 (H2 O)6'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.15
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.267
_cell_length_b                   12.445
_cell_length_c                   6.298
_cell_volume                     697.671
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Montgomery_ACCRA9_1966_1096.cif
_cod_data_source_block           H20Cu1N2O14S2
_cod_original_cell_volume        697.6711
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_original_formula_sum        'H20 Cu1 N2 O14 S2'
_cod_database_code               2310444
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
-x,-y,-z
x-1/2,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
H2 H+1 0.191 0.299 0.368 1 0.0
S1 S+6 0.4089 0.1394 0.7458 1 0.0
O1 O-2 0.415 0.232 0.6003 1 0.0
Cu1 Cu+2 0 0 0 1 0.0
H1 H+1 0.075 0.313 0.203 1 0.0
H8 H+1 -0.153 0.167 -0.003 1 0.0
O3 O-2 0.2801 0.0702 0.6331 1 0.0
H4 H+1 0.155 0.395 0.342 1 0.0
O7 O-2 -0.0053 -0.0642 0.282 1 0.0
H9 H+1 -0.104 -0.057 0.308 1 0.0
O4 O-2 0.3905 0.1779 0.9566 1 0.0
N1 N-3 0.1335 0.3477 0.3599 1 0.0
H3 H+1 0.082 0.335 0.454 1 0.0
O6 O-2 -0.1644 0.1096 0.0321 1 0.0
O5 O-2 0.1751 0.1151 0.1775 1 0.0
H6 H+1 0.242 0.131 0.131 1 0.0
H5 H+1 0.196 0.082 0.277 1 0.0
H7 H+1 -0.25 0.097 -0.076 1 0.0
H10 H+1 0.004 -0.132 0.31 1 0.0
O2 O-2 0.5479 0.0763 0.7818 1 0.0
