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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/01/1100120.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_1100120
loop_
_publ_author_name
'Ben Ali, A.'
'Maisonneuve, V.'
'Kodjikian, S.'
'Smiri, L. S.'
'Leblanc, M.'
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of a new
 fluoride carbonate Ba₂Co(CO₃)₂F₂
;
_journal_coden_ASTM              SSSCFJ
_journal_issue                   4
_journal_name_full               'Solid State Sciences'
_journal_page_first              503
_journal_page_last               506
_journal_paper_doi               10.1016/S1293-2558(02)01274-8
_journal_volume                  4
_journal_year                    2002
_chemical_formula_structural     'Ba2 Co (C O3)2 F2'
_chemical_formula_sum            'C2 Ba2 Co F2 O6'
_chemical_name_systematic        'Dibarium Cobalt Dicarbonate Difluoride'
_space_group_IT_number           61
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6226(6)
_cell_length_b                   11.494(2)
_cell_length_c                   9.021(2)
_cell_volume                     686.68
_refine_ls_R_factor_all          0.034
_cod_original_formula_sum        'C2 Ba2 Co1 F2 O6'
_cod_database_code               1100120
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+1/2, y, -z+1/2'
2 'x, -y+1/2, z+1/2'
3 '-x+1/2, y+1/2, z'
4 '-x, -y, -z'
5 '-x+1/2, -y, z+1/2'
6 '-x, y+1/2, -z+1/2'
7 'x+1/2, -y+1/2, -z'
8 'x, y, 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_B_iso_or_equiv
Ba1 Ba2+ 8 c 0.01427(4) 0.32801(2) 0.10795(3) 1. 0 0.791(8)
Co1 Co2+ 4 a 0. 0. 0. 1. 0 0.62(2)
C1 C4+ 8 c 0.2488(8) 0.5902(4) 0.2413(6) 1. 0 0.80(6)
O1 O2- 8 c 0.2626(7) 0.5874(4) 0.0974(4) 1. 0 1.29(6)
O2 O2- 8 c 0.3049(6) 0.6779(4) 0.3121(5) 1. 0 1.13(5)
O3 O2- 8 c 0.1797(6) 0.4979(4) 0.3068(5) 1. 0 1.24(6)
F1 F1- 8 c 0.4085(5) 0.3451(3) 0.0893(4) 1. 0 0.95(5)
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2
C4+ 4
Co2+ 2
F1- -1
O2- -2
