#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/01/2020171.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_2020171
loop_
_publ_author_name
'Charpin, P.'
'Lance, M.'
'Nierlich, M.'
'Vigner, J.'
'Lambard, J.'
_publ_section_title
;
 Structures of oxonium pentafluorozirconate mono- and dihydrates.
;
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1698
_journal_page_last               1701
_journal_volume                  44
_journal_year                    1988
_chemical_formula_sum            'F5 H5 O2 Zr'
_chemical_name_systematic        'Zr F5 H3 O (H2 O)'
_space_group_IT_number           65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.62
_cell_length_b                   9.858
_cell_length_c                   8.066
_cell_volume                     526.387
_citation_journal_id_ASTM        ACSCEE
_cod_data_source_file            Charpin_ACSCEE_1988_957.cif
_cod_data_source_block           H5F5O2Zr1
_cod_original_cell_volume        526.3868
_cod_original_formula_sum        'H5 F5 O2 Zr1'
_cod_database_code               2020171
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z
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
F1 F-1 0.3049 0.1371 0 1 0.0
O2 O-2 0.105 0.117 0.5 0.5 0.0
O1 O-2 0 0.5 0.35 1 0.0
Zr1 Zr+4 0 0.1832 0 1 0.0
F3 F-1 0 0.2463 0.2392 1 0.0
F2 F-1 0 0 0.1463 1 0.0
