#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000323.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_1000323
loop_
_publ_author_name
'Renaudin, J'
'Ferey, G'
'de Kozak, A'
'Samouel, M'
'Gredin, P'
_publ_section_title
;
Complex copper(II) fluorides: XIV. The average crystal structure
ofBa₁₀Cu₁₂FeF₄₇
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              401
_journal_page_last               411
_journal_volume                  30
_journal_year                    1993
_chemical_formula_structural     'Ba10 Cu12 Fe F47'
_chemical_formula_sum            'Ba10 Cu12 F47 Fe'
_chemical_name_systematic        'Barium copper iron fluoride (10/12/1/47)'
_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                 109.92(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.447(5)
_cell_length_b                   11.638(8)
_cell_length_c                   11.809(2)
_cell_volume                     1995.9
_refine_ls_R_factor_all          0.032
_cod_database_code               1000323
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+ 8 j 0.1882(1) 0.2199(1) 0.2974(1) 1. 0 d
Ba2 Ba2+ 8 j 0.3841(1) 0.2052(1) 0.0975(1) 1. 0 d
Ba3 Ba2+ 4 h 0. 0.2184(1) 0.5 1. 0 d
Cu1 Cu2+ 4 i 0.1130(1) 0. 0.0547(2) 0.5 0 d
Fe1 Fe3+ 4 i 0.1130(1) 0. 0.0547(2) 0.5 0 d
Cu2 Cu2+ 4 i 0.1912(1) 0. 0.5432(1) 1. 0 d
Cu3 Cu2+ 4 i 0.0093(1) 0. 0.7339(1) 1. 0 d
Cu4 Cu2+ 4 i 0.2335(1) 0. 0.8382(1) 1. 0 d
Cu5 Cu2+ 4 i 0.3820(2) 0. 0.4455(3) 0.5 0 d
Cu6 Cu2+ 4 i 0.6339(2) 0. 0.6696(3) 0.5 0 d
Cu7 Cu2+ 4 i 0.5871(2) 0. 0.3854(3) 0.5 0 d
Cu8 Cu2+ 4 i 0.5615(2) 0. 0.1120(3) 0.5 0 d
Cu9 Cu2+ 4 i 0.4317(2) 0. 0.7340(3) 0.5 0 d
F1 F1- 4 i 0.0610(4) 0. 0.4368(6) 1. 0 d
F2 F1- 4 i 0.1141(5) 0. 0.2164(7) 1. 0 d
F3 F1- 4 i 0.1067(5) 0. 0.8913(7) 1. 0 d
F4 F1- 4 i 0.1330(5) 0. 0.6851(7) 1. 0 d
F5 F1- 4 i 0.3072(5) 0. 0.6923(7) 1. 0 d
F6 F1- 4 i 0.2686(7) 0. 0.4184(8) 1. 0 d
F7 F1- 4 i 0.3414(6) 0. 0.9797(8) 1. 0 d
F8 F1- 4 i 0.5672(5) 0. 0.7790(11) 0.5 0 d
F9 F1- 4 i 0.5672(9) 0. 0.7790(11) 0.5 0 d
F10 F1- 4 g 0. 0.1096(13) 0. 1. 0 d
F11 F1- 2 d 0. 0.5 0.5 1. 0 d
F12 F1- 8 j 0.1876(3) 0.1612(4) 0.5297(4) 1. 0 d
F13 F1- 8 j 0.0016(3) 0.1627(4) 0.7309(5) 1. 0 d
F14 F1- 8 j 0.2367(4) 0.1611(4) 0.8461(6) 1. 0 d
F15 F1- 8 j 0.1950(5) 0.1312(5) 0.0853(6) 1. 0 d
F16 F1- 8 j 0.3679(4) 0.1527(5) 0.3290(5) 1. 0 d
F17 F1- 8 j 0.4116(11) 0.1578(10) 0.6110(14) 0.5 0 d
F18 F1- 8 j 0.5919(12) 0.8819(11) 0.4059(19) 0.5 0 d
F19 F1- 8 j 0.4436(11) 0.1316(12) 0.8464(12) 0.5 0 d
F20 F1- 8 j 0.5616(9) 0.8381(9) 0.1086(10) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu2+ 2.000
Fe3+ 3.000
F1- -1.000
