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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100122.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_1100122
_chemical_name_systematic          'Barium Zinc Carbonate Difluoride'
_chemical_formula_structural       'Ba Zn (C O3) F2'
_chemical_formula_sum              'C1 Ba1 F2 O3 Zn1'
_publ_section_title
;
Synthesis and crystal structure of Ba Zn (C O3) F2; revision of the 
structure of Ba Mn (C O3) F2
;
loop_
_citation_journal_id_ASTM
primary 'Solid State Sciences' 2002 4 891 894 SSSCFJ
loop_
_publ_author_name
'Ben Ali, A.'
'Maisonneuve, V.'
'Smiri, L.S.'
'Leblanc, M.'
_cell_length_a                     4.8523(8)
_cell_length_b                     4.8523(8)
_cell_length_c                     9.854(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       200.93
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63/m'
_symmetry_Int_Tables_number        176
_refine_ls_R_factor_all            0.016
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'-x+y, -x, -z+1/2'
  2	'-y, x-y, -z+1/2'
  3	'x, y, -z+1/2'
  4	'x-y, x, -z'
  5	'y, -x+y, -z'
  6	'-x, -y, -z'
  7	'x-y, x, z+1/2'
  8	'y, -x+y, z+1/2'
  9	'-x, -y, z+1/2'
 10	'-x+y, -x, z'
 11	'-y, x-y, z'
 12	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+  	2
C4+   	4
F1-   	-1
O2-   	-2
Zn2+  	2
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_B_iso_or_equiv
Ba1 Ba2+ 2 b 0. 0. 0. 1. 0 0.83(1) 
Zn1 Zn2+ 2 c 0.3333 0.6667 0.250 1. 0 0.79(2) 
C1 C4+ 2 d 0.6667 0.3333 0.250 1. 0 0.8(1) 
O1 O2- 6 h 0.3759(8) 0.2711(8) 0.250 1. 0 0.99(4) 
F1 F1- 4 f 0.3333 0.6667 0.0472(3) 1. 0 1.26(5)