#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/13/7221318.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_7221318
loop_
_publ_author_name
'Slater, P.R.'
'Gover, R.K.B.'
_publ_section_title
;
 Synthesis and structure of the new oxide fluoride Ba2 Zr O3 F2 * x(H2 O)
 (x = 0.5)
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2035
_journal_page_last               2038
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'Ba2 F2 H0.92 O3.46 Zr'
_chemical_name_systematic        'Ba2 Zr O3 F2 (H2 O)0.46'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1721
_cell_length_b                   4.1721
_cell_length_c                   16.376
_cell_volume                     285.048
_citation_journal_id_ASTM        JMACEP
_cod_data_source_file            Slater_JMACEP_2001_1402.cif
_cod_data_source_block           H0.92Ba2F2O3.46Zr1
_cod_original_cell_volume        285.0475
_cod_original_formula_sum        'H0.92 Ba2 F2 O3.46 Zr1'
_cod_database_code               7221318
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
y+1/2,x+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
O1 O-2 0 0.5 0 1 0.0
F2 F-1 0 0.5 0.25 0.486 0.0
F1 F-1 0 0 0.1221 0.515 0.0
Zr1 Zr+4 0 0 0 1 0.0
O3 O-2 0 0.5 0.25 0.354 0.0
O2 O-2 0 0 0.1221 0.375 0.0
Ba1 Ba+2 0 0 0.3593 1 0.0
