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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/1/00/02/1000220.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_1000220
loop_
_publ_author_name
'Renaudin, J'
'Ferey, G'
'Kozak, A de'
'Samouel, M'
_publ_section_title
;
Fluorures complexes de cuivre(II). VI. Structure cristalline de Ba₇
Cu Fe₆ F₃₄
;
_journal_coden_ASTM              RVCMA8
_journal_name_full               'Revue de Chimie Minerale'
_journal_page_first              295
_journal_page_last               304
_journal_volume                  24
_journal_year                    1987
_chemical_formula_structural     'Ba7 Cu Fe6 F34'
_chemical_formula_sum            'Ba7 Cu F34 Fe6'
_chemical_name_systematic        'Barium copper(II) iron fluoride (7/1/6/34)'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.47(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.982(3)
_cell_length_b                   11.372(2)
_cell_length_c                   7.663(1)
_cell_volume                     1450.3
_refine_ls_R_factor_all          0.059
_cod_database_code               1000220
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+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_calc_flag
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 4 i 0.2639(1) 0. 0.1287(1) 1. 0 d
Ba3 Ba2+ 8 j 0.1411(1) 0.2999(1) 0.3003(1) 1. 0 d
Cu1 Cu2+ 2 d 0. 0.5 0.5 1. 0 d
Fe1 Fe3+ 4 i 0.1726(1) 0. 0.5416(2) 1. 0 d
Fe2 Fe3+ 8 j 0.1093(1) 0.2433(1) 0.8003(1) 1. 0 d
F1 F1- 8 j 0.3806(3) 0.1331(5) 0.0302(7) 1. 0 d
F2 F1- 8 j 0.1340(3) 0.1315(5) 0.9940(7) 1. 0 d
F3 F1- 8 j 0.2793(3) 0.2394(5) 0.1964(8) 1. 0 d
F4 F1- 8 j 0.0003(3) 0.2076(5) 0.7993(8) 1. 0 d
F5 F1- 8 j 0.4159(4) 0.1393(5) 0.3854(8) 1. 0 d
F6 F1- 8 j 0.1079(4) 0.1205(6) 0.6175(9) 1. 0 d
F7 F1- 8 j 0.2362(4) 0.1180(5) 0.4549(7) 1. 0 d
F8 F1- 4 i 0.2531(5) 0. 0.7614(10) 1. 0 d
F9 F1- 4 i 0.1104(5) 0. 0.3031(10) 1. 0 d
F10 F1- 4 i 0.4396(5) 0. 0.6752(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu2+ 2.000
Fe3+ 3.000
F1- -1.000
