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#$Date: 2025-08-18 17:14:33 +0200 (Mon, 18 Aug 2025) $
#$Revision: 301778 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/96/1539649.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_1539649
loop_
_publ_author_name
'Dahmen, T.'
'Schmidt, G.'
'Glaum, R.'
'Gruehn, R.'
_publ_section_title
;
 Zur Darstellung und Kristallstruktur von Cr S O4 (H2 O)3
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              141
_journal_page_last               148
_journal_volume                  586
_journal_year                    1990
_chemical_formula_sum            'Cr H6 O7 S'
_chemical_name_systematic        'Cr (S O4) (H2 O)3'
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.73
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7056
_cell_length_b                   13.211
_cell_length_c                   7.485
_cell_volume                     560.307
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Dahmen_ZAACAB_1990_1231.cif
_cod_data_source_block           H6Cr1O7S1
_cod_original_cell_volume        560.3068
_cod_original_formula_sum        'H6 Cr1 O7 S1'
_cod_database_code               1539649
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z+1/2
x+1/2,y+1/2,z
x+1/2,-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
H5 H+1 0.66 0.907 0.686 1 0.0
O2 O-2 0.1647 0.8374 0.7509 1 0.0
O5 O-2 0.8398 0.1281 0.7398 1 0.0
Cr1 Cr+2 0 0.1357 0 1 0.0
H4 H+1 0.4 0.808 0.47 1 0.0
H2 H+1 0.73 0.803 0.24 1 0.0
O7 O-2 0.1882 0.5878 0.0827 1 0.0
S1 S+6 0.2688 0.8863 0.9194 1 0.0
O4 O-2 0.3312 0.804 0.0498 1 0.0
O3 O-2 0.0986 0.9549 0.9884 1 0.0
O1 O-2 0.4807 0.9421 0.8837 1 0.0
H1 H+1 0.95 0.892 0.18 1 0.0
H6 H+1 0.63 0.966 0.521 1 0.0
H3 H+1 0.296 0.801 0.29 1 0.0
O6 O-2 0.2923 0.1955 0.9068 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302600
