#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/44/8104440.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_8104440
loop_
_publ_author_name
'Herbstein, F.H.'
'Kapon, M.'
'Reisner, G.M.'
_publ_section_title
;
 Crystal structures of chromium(III) fluoride trihydrate and chromium(III)
 fluoride pentahydrate. Structural chemistry of hydrated transition metal
 fluorides. Thermal decomposition of chromium(III) fluoride nonahydrate
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              209
_journal_page_last               224
_journal_volume                  171
_journal_year                    1985
_chemical_formula_sum            'Cr F3 H10 O5'
_chemical_name_systematic        'Cr F3 (H2 O)5'
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.396
_cell_length_b                   8.06
_cell_length_c                   7.965
_cell_volume                     667.401
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Herbstein_ZEKRDZ_1985_1982.cif
_cod_data_source_block           H10Cr1F3O5
_cod_original_cell_volume        667.4014
_cod_original_formula_sum        'H10 Cr1 F3 O5'
_cod_database_code               8104440
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x,y,-z+1/2
-x,-y,-z
x-1/2,y-1/2,-z-1/2
-x-1/2,y-1/2,z
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
F2 F-1 0.047 0.2007 0.4793 0.6 0.0
O5 O-2 0.3005 0.0258 0.4701 1 0.0
O1 O-2 0 -0.0475 0.25 1 0.0
O2 O-2 0 0.4326 0.25 0.4 0.0
F1 F-1 0 0.4326 0.25 0.6 0.0
O3 O-2 0.047 0.2007 0.4793 0.4 0.0
Cr1 Cr+3 0 0.1986 0.25 1 0.0
F3 F-1 0.1766 0.1982 0.19 0.6 0.0
O4 O-2 0.1766 0.1982 0.19 0.4 0.0
