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#$Date: 2016-12-12 00:10:49 +0200 (Mon, 12 Dec 2016) $
#$Revision: 189052 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/42/4344239.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_4344239
loop_
_publ_author_name
'Araya, M. A.'
'Cotton, F. A.'
'Daniels, M. N.'
'Falvello, L. R.'
'Murillo, C. A.'
_publ_section_title
;
 Solid solitions of a Jahn-Teller compound in an undistorted host. 3. The
 chromium/zinc Tutton salt system
;
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4853
_journal_page_last               4860
_journal_paper_doi               10.1021/ic00074a033
_journal_volume                  32
_journal_year                    1993
_chemical_formula_sum            'Cr H20 N2 O14 S2'
_chemical_name_systematic        '(N H4)2 (Cr (H2 O)6) (S O4)2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.66
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.2
_cell_length_b                   12.703
_cell_length_c                   9.431
_cell_volume                     711.593
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Araya_INOCAJ_1993_1225.cif
_cod_data_source_block           H20Cr1N2O14S2
_cod_original_cell_volume        711.5928
_cod_original_formula_sum        'H20 Cr1 N2 O14 S2'
_cod_database_code               4344239
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
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
_atom_site_attached_hydrogens
O7 O-2 -0.0361 0.3262 -0.1207 1 0.0 0
O4 O-2 -0.4012 0.2657 -0.1094 1 0.0 0
O1 O-2 0.1715 0.1069 0.1673 1 0.0 2
N1 N-3 0.3658 0.3571 0.1269 1 0.0 4
O2 O-2 0.0411 0.1167 -0.1802 1 0.0 2
O6 O-2 -0.371 0.4292 -0.228 1 0.0 0
O5 O-2 -0.2285 0.4145 0.0349 1 0.0 0
O3 O-2 0.2966 -0.0714 0.0001 1 0.0 2
S1 S+6 -0.2567 0.3686 -0.1045 1 0.0 0
Cr1 Cr+2 0 0 0 1 0.0 0
