#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000153.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_1000153
loop_
_publ_author_name
'Le Bail, A'
'Laval, J-P'
_publ_section_title
;
Synthesis and crystal structure of $-alpha-(Ba2 Zr F8) and Pb2 Zr F8
determined ab initio from synchrotron and neutron powder diffraction
data
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              357
_journal_page_last               372
_journal_paper_doi               10.1016/S0992-4361(98)80432-3
_journal_volume                  35
_journal_year                    1998
_chemical_formula_structural     'Ba2 Zr F8'
_chemical_formula_sum            'Ba2 F8 Zr'
_chemical_name_systematic        'Dibarium zirconium fluoride - $-alpha'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7472(2)
_cell_length_b                   5.6173(1)
_cell_length_c                   11.8995(3)
_cell_volume                     651.5
_refine_ls_R_factor_all          0.02
_cod_database_code               1000153
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.8613(2) 0.25 0.9407(1) 1. 0 d
Ba2 Ba2+ 4 c 0.4454(2) 0.25 0.1603(1) 1. 0 d
Zr1 Zr4+ 4 c 0.2430(2) 0.25 0.8595(2) 1. 0 d
F1 F1- 8 d 0.0966(7) 0.5100(12) 0.8623(7) 1. 0 d
F2 F1- 8 d 0.1394(7) 0.9811(13) 0.4655(5) 1. 0 d
F3 F1- 8 d 0.3423(4) 0.4894(13) 0.7543(7) 1. 0 d
F4 F1- 4 c 0.1495(12) 0.25 0.0304(8) 1. 0 d
F5 F1- 4 c 0.1313(12) 0.25 0.6911(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zr4+ 4.000
F1- -1.000