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#$Date: 2016-12-12 04:16:44 +0200 (Mon, 12 Dec 2016) $
#$Revision: 189062 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/60/2106079.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_2106079
loop_
_publ_author_name
'Blum, D.'
'Guitel, J.C.'
_publ_section_title
;
 Structure de la forme hexagonale du trichromate d'ammonium: (N H4)2 Cr3
 O10
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              135
_journal_page_last               137
_journal_volume                  36
_journal_year                    1980
_chemical_formula_sum            'Cr3 H8 N2 O10'
_chemical_name_systematic        '(N H4)2 Cr3 O10'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.945
_cell_length_b                   11.945
_cell_length_c                   12.797
_cell_volume                     1581.288
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Blum_ACBCAR_1980_746.cif
_cod_data_source_block           H8Cr3N2O10
_cod_original_formula_sum        'H8 Cr3 N2 O10'
_cod_database_code               2106079
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-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
_atom_site_attached_hydrogens
O5 O-2 0.2583 0.1146 0.25 1 0.0 0
O3 O-2 0.3514 0.3929 0.9499 1 0.0 0
N2 N-3 0.3333 0.6667 0.9478 1 0.0 4
N3 N-3 0 0 0 1 0.0 4
O4 O-2 0.4237 0.3287 0.1379 1 0.0 0
Cr1 Cr+6 0.31514 0.37193 0.0713 1 0.0 0
O1 O-2 0.1695 0.2589 0.092 1 0.0 0
O2 O-2 0.3338 0.5041 0.1227 1 0.0 0
O6 O-2 0.5044 0.1916 0.25 1 0.0 0
N1 N-3 0.0999 0.4281 0.25 1 0.0 4
Cr2 Cr+6 0.39945 0.23726 0.25 1 0.0 0