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#$Date: 2025-08-19 12:01:59 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/68/2106884.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_2106884
loop_
_publ_author_name
'Marsh, R.E.'
'Herbstein, F.H.'
_publ_section_title
;
 Some additional changes in space groups of published crystal structures
;
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              280
_journal_page_last               287
_journal_volume                  39
_journal_year                    1983
_chemical_formula_sum            'Cr F5 H20 N2 O6'
_chemical_name_systematic        '(N H4)2 (Cr (H2 O)6) F5'
_space_group_IT_number           163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.927
_cell_length_b                   6.927
_cell_length_c                   13.574
_cell_volume                     564.065
_citation_journal_id_ASTM        ASBSDK
_cod_data_source_file            Marsh_ASBSDK_1983_581.cif
_cod_data_source_block           H20Cr1F5N2O6
_cod_original_cell_volume        564.0646
_cod_original_formula_sum        'H20 Cr1 F5 N2 O6'
_cod_database_code               2106884
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
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
F1 F-1 0.6667 0.3333 0.0277 1 0.0
N1 N-3 0.6667 0.3333 0.3264 1 0.0
H1 H+1 0.6667 0.3333 0.389 1 0.0
H2 H+1 0.686 0.45 0.305 1 0.0
F2 F-1 0.2795 0.2795 0.25 0.5 0.0
H3 H+1 0.362 0.2 0.064 1 0.0
O1 O-2 0.2616 0.1634 0.0856 1 0.0
H4 H+1 0.256 0.109 0.136 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139064430
