#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000323.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
_chemical_name_systematic          'Barium copper iron fluoride (10/12/1/47)'
_chemical_formula_structural       'Ba10 Cu12 Fe F47'
_chemical_formula_sum              'Ba10 Cu12 F47 Fe'
_publ_section_title
;
Complex copper(II) fluorides: XIV. The average crystal structure
ofBa~10~Cu~12~FeF~47~
;
loop_
_publ_author_name
  'Renaudin, J'
  'Ferey, G'
  'de=Kozak, A'
  'Samouel, M'
  'Gredin, P'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    30
_journal_year                      1993
_journal_page_first                401
_journal_page_last                 411
_cell_length_a                     15.447(5)
_cell_length_b                     11.638(8)
_cell_length_c                     11.809(2)
_cell_angle_alpha                  90
_cell_angle_beta                   109.92(2)
_cell_angle_gamma                  90
_cell_volume                       1995.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
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_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cu2+   2.000
  Fe3+   3.000
  F1-   -1.000
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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.0142(3) -0.0010(2) 0.0039(2) 0.0281(3) 0.0002(2) 0.0109(3)
  Ba2   0.0186(3) 0.0087(2) -0.0016(2) 0.0309(3) -0.0091(2) 0.0207(3)
  Ba3   0.0165(3) 0. 0.0075(3) 0.0195(3) 0. 0.0139(3)
  Cu1   0.0295(9) 0. 0.0109(7) 0.0206(7) 0. 0.0127(8)
  Fe1   0.0295(9) 0. 0.0109(7) 0.0206(7) 0. 0.0127(8)
  Cu2   0.0150(7) 0. .0000(5) 0.0159(6) 0. 0.0096(7)
  Cu3   0.0158(7) 0. 0.0029(5) 0.0170(6) 0. 0.0103(7)
  Cu4   0.0160(7) 0. 0.0035(5) 0.0171(7) 0. 0.0137(8)
  Cu5   0.0119(13) 0. 0.0038(10) 0.0185(13) 0. 0.0158(14)
  Cu6   0.0146(13) 0. 0.0054(10) 0.0175(13) 0. 0.0132(14)
  Cu7   0.0182(14) 0. 0.0063(11) 0.0171(13) 0. 0.0099(14)
  Cu8   0.0186(14) 0. 0.0067(11) 0.0193(14) 0. 0.0134(15)
  Cu9   0.0123(13) 0. 0.0017(11) 0.0247(15) 0. 0.0158(15)
  F1    0.0210(34) 0. -0.0038(25) 0.0283(35) 0. 0.0054(30)
  F2    0.0400(44) 0. 0.0155(34) 0.0250(36) 0. 0.0177(40)
  F3    0.0319(45) 0. 0.0046(33) 0.0738(66) 0. 0.0109(40)
  F4    0.0229(40) 0. 0.0034(31) 0.0700(61) 0. 0.013(4)
  F5    0.0258(42) 0. 0.0048(33) 0.044(5) 0. 0.0219(45)
  F6    0.0828(72) 0. 0.0240(47) 0.0419(52) 0. 0.0184(47)
  F7    0.0481(50) 0. -0.0180(38) 0.0199(37) 0. 0.0288(49)
  F10   0.1710(156) 0. 0.0878(107) 0.1169(117) 0. 0.0701(93)
  F11   0.0733(92) 0. -0.0263(58) 0.0346(67) 0. 0.0148(62)
  F12   0.0256(26) -0.0030(18) 0.0038(19) 0.0179(23) -0.0001(19) 0.0141(25)
  F13   0.0308(28) -0.007(2) 0.0086(21) 0.0200(24) -0.0052(21) 0.0212(26)
  F14   0.0371(32) 0.0070(23) 0.0239(27) 0.0264(27) 0.0119(26) 0.0386(36)
  F15   0.0722(49) -0.0301(35) 0.0253(36) 0.0462(37) -0.0151(32) 0.0346(39)
  F16   0.0231(28) -0.0040(25) 0.0084(25) 0.0455(35) -0.0138(28) 0.0334(34)
_refine_ls_R_factor_all            0.032