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#$Date: 2025-08-18 17:33:07 +0200 (Mon, 18 Aug 2025) $
#$Revision: 301779 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/54/09/1540998.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_1540998
loop_
_publ_author_name
'Spundflasche, E.'
'Seifert, H.J.'
'Fink, H.'
_publ_section_title
;
 Erste Abbauprodukte von Hexahydraten M Cl3 (H2 O)6 (M= V, Ti, Cr, Al) mit
 einer Verfeinerung der Struktur von (Cr (H2 O)6) Cl3
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              143
_journal_page_last               150
_journal_volume                  579
_journal_year                    1989
_chemical_formula_sum            'Cl3 Cr H12 O6'
_chemical_name_systematic        '((H2 O)6 Cr) Cl3'
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.027
_cell_length_b                   12.027
_cell_length_c                   11.701
_cell_volume                     1465.778
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Spundflasche_ZAACAB_1989_1266.cif
_cod_data_source_block           H12Cl3Cr1O6
_cod_original_formula_sum        'H12 Cl3 Cr1 O6'
_cod_database_code               1540998
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z+1/2
-x,-x+y,-z+1/2
x-y,-y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z-1/2
x,x-y,z-1/2
-x+y,y,z-1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+5/6
-x+2/3,-x+y+1/3,-z+5/6
x-y+2/3,-y+1/3,-z+5/6
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z-1/6
x+2/3,x-y+1/3,z-1/6
-x+y+2/3,y+1/3,z-1/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+7/6
-x+1/3,-x+y+2/3,-z+7/6
x-y+1/3,-y+2/3,-z+7/6
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
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
Cr1 Cr+3 0 0 0 1 0.0
H2 H+1 0.199 0.204 0.093 1 0.0
H1 H+1 0.078 0.188 0.145 1 0.0
O1 O-2 0.1094 0.1472 0.096 1 0.0
Cl1 Cl-1 0.2714 0 0.25 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302615
