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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/2/10/65/2106543.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_2106543
loop_
_publ_author_name
'Laval, J.P.'
'Papiernik, R.'
'Frit, B.'
_publ_section_title
;
 Ba Zr F6- alpha: Une structure a anion complexe (Zr2 F12)4-
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1070
_journal_page_last               1074
_journal_volume                  34
_journal_year                    1978
_chemical_formula_sum            'Ba F6 Zr'
_chemical_name_systematic        'Ba (Zr F6)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 127.09
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.493
_cell_length_b                   9.53
_cell_length_c                   9.203
_cell_volume                     454.257
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Laval_ACBCAR_1978_391.cif
_cod_data_source_block           Ba1F6Zr1
_cod_original_cell_volume        454.2568
_cod_original_formula_sum        'Ba1 F6 Zr1'
_cod_database_code               2106543
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-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
F5 F-1 0.0775 0.8957 0.1421 1 0.0
F3 F-1 0.1627 0.1535 0.2897 1 0.0
F4 F-1 0.2719 0.4594 0.321 1 0.0
F1 F-1 0.0166 0.6217 0.0288 1 0.0
Zr1 Zr+4 0.1209 0.9638 0.3646 1 0.0
Ba1 Ba+2 0.41039 0.1807 0.13823 1 0.0
F6 F-1 0.4524 0.4697 0.1127 1 0.0
F2 F-1 0.3202 0.7808 0.4699 1 0.0
