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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000397.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_1000397
loop_
_publ_author_name
'Fompeyrine, J'
'Nazabal, V'
'Darriet, J'
'Courbion, G'
_publ_section_title
;
Ba5 Cu4 F17 Cl: a new copper chlorofluoride with chains structure.
Structural and magnetic properties
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              977
_journal_page_last               995
_journal_volume                  32
_journal_year                    1995
_chemical_formula_structural     'Ba5 Cu4 F17 Cl'
_chemical_formula_sum            'Ba5 Cl Cu4 F17'
_chemical_name_systematic        'Barium copper fluoride chloride (5/4/17/1)'
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      189
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.731(1)
_cell_length_b                   10.731(1)
_cell_length_c                   12.803(2)
_cell_volume                     1276.8
_refine_ls_R_factor_all          0.034
_cod_database_code               1000397
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,z
x-y,-y,z
-x,y-x,z
y,x,-z
x-y,-y,-z
-x,y-x,-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+ 3 f 0.7571(7) 0. 0. 1. 0 d
Ba2 Ba2+ 4 h 0.3333 0.6667 0.1623(1) 1. 0 d
Ba3 Ba2+ 6 i 0.2690(5) 0. 0.6928(1) 1. 0 d
Ba4 Ba2+ 2 d 0.3333 0.6667 0.5 1. 0 d
Cu1 Cu2+ 3 f 0.4238(2) 0. 0. 1. 0 d
Cu2 Cu2+ 3 g 0.7582(2) 0. 0.5 1. 0 d
Cu3 Cu2+ 6 i 0.5969(1) 0. 0.2648(1) 1. 0 d
Cl1 Cl1- 1 b 0. 0. 0.5 1. 0 d
Cl2 Cl1- 2 e 0. 0. 0.8345(3) 1. 0 d
F1 F1- 12 l 0.5726(6) 0.1449(5) 0.3358(5) 1. 0 d
F2 F1- 12 l 0.7589(5) 0.1460(5) 0.1884(3) 1. 0 d
F3 F1- 6 k 0.6322(7) 0.7959(7) 0.5 1. 0 d
F4 F1- 6 i 0.4322(6) 0. 0.1490(5) 1. 0 d
F5 F1- 6 i 0.7708(6) 0. 0.3557(5) 1. 0 d
F6 F1- 6 j 0.5309(6) 0.3686(6) 0. 1. 0 d
F7 F1- 3 f 0.2459(9) 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu2+ 2.000
Cl1- -1.000
F1- -1.000
