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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/23/1532324.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_1532324
loop_
_publ_author_name
'Udovenko, A.A.'
'Maslenikova, I.G.'
'Laptash, N.M.'
_publ_section_title
;
 Orientation disorder in ammonium elpasolites. Crystal structures of(N
 H4)3 Al F6, (N H4)3 Ti O F5 and (N H4)3 Fe F6
;
_journal_name_full               'Journal of Fluorine Chemistry'
_journal_page_first              5
_journal_page_last               15
_journal_volume                  124
_journal_year                    2003
_chemical_formula_sum            'F6 Fe H12 N3'
_chemical_name_systematic        '(N H4)3 (Fe F6)'
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1104
_cell_length_b                   9.1104
_cell_length_c                   9.1104
_cell_volume                     756.158
_citation_journal_id_ASTM        JFLCAR
_cod_data_source_file            Udovenko_JFLCAR_2003_1647.cif
_cod_data_source_block           H12F6Fe1N3
_cod_original_cell_volume        756.1577
_cod_original_formula_sum        'H12 F6 Fe1 N3'
_cod_database_code               1532324
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-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
Fe1 Fe+3 0 0 0 1 0.0
H4 H+1 0.306 0.194 0.306 1 0.0
N3 N-3 0.5 0.5 0.5 1 0.0
N1 N-3 0.25 0.25 0.25 1 0.0
H7 H+1 0.306 0.306 0.694 1 0.0
H11 H+1 0.444 0.556 0.556 1 0.0
H2 H+1 0.194 0.306 0.306 1 0.0
F4 F-1 0.203 -0.023 -0.042 1 0.0
F6 F-1 -0.023 0.042 -0.203 1 0.0
H6 H+1 0.194 0.306 0.806 1 0.0
F1 F-1 0.023 0.203 0.042 1 0.0
H9 H+1 0.556 0.444 0.556 1 0.0
H12 H+1 0.556 0.556 0.444 1 0.0
F3 F-1 -0.203 0.023 0.042 1 0.0
F5 F-1 0.023 -0.042 0.203 1 0.0
H5 H+1 0.194 0.194 0.694 1 0.0
H1 H+1 0.194 0.194 0.194 1 0.0
F2 F-1 -0.023 -0.203 -0.042 1 0.0
H3 H+1 0.306 0.306 0.194 1 0.0
N2 N-3 0.25 0.25 0.75 1 0.0
H10 H+1 0.444 0.444 0.444 1 0.0
H8 H+1 0.306 0.194 0.806 1 0.0
