#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000216.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_1000216
_chemical_name_systematic          'Barium copper iron fluoride'
_chemical_formula_structural       'Ba Cu Fe F7'
_chemical_formula_sum              'Ba Cu F7 Fe'
_publ_section_title
;
Complex copper II fluorides. II.- Crystal structure, magnetic
properties and Moessbauer study of the partly disordered ferrimagnet
BaCuFeF~7~
;
loop_
_publ_author_name
  'Renaudin, J'
  'Calage, Y'
  'Samouel, M'
  'Kozak, A de'
  'Leblanc, M'
  'Ferey, G'
_journal_name_full                 'Revue de Chimie Minerale'
_journal_coden_ASTM                RVCMA8
_journal_volume                    22
_journal_year                      1985
_journal_page_first                74
_journal_page_last                 87
_cell_length_a                     10.695(2)
_cell_length_b                     9.932(2)
_cell_length_c                     5.654(1)
_cell_angle_alpha                  90
_cell_angle_beta                   118.53(2)
_cell_angle_gamma                  90
_cell_volume                       527.7
_cell_formula_units_Z              4
_exptl_crystal_density_meas        4.9(4)
_symmetry_space_group_name_H-M     'C 1 c 1'
_symmetry_Int_Tables_number        9
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Fe3+   3.000
  Cu2+   2.000
  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+   4 a 0. 0.3174(1) 0.25 1.  0 d
  Fe1   Fe3+   4 a 0.3103(4) 0.3938(4) 0.1176(7) 1.  0 d
  Cu1   Cu2+   4 a 0.6871(4) 0.6041(3) 0.8812(7) 1.  0 d
  F1    F1-    4 a 0.4953(15) 0.3150(4) 0.2544(26) 1.  0 d
  F2    F1-    4 a 0.1340(11) 0.4585(11) 0.0336(17) 1.  0 d
  F3    F1-    4 a 0.8745(11) 0.5443(10) 0.0037(16) 1.  0 d
  F4    F1-    4 a 0.2549(10) 0.2180(12) 0.2368(17) 1.  0 d
  F5    F1-    4 a 0.7551(11) 0.7861(12) 0.7915(18) 1.  0 d
  F6    F1-    4 a 0.3681(12) 0.5525(13) 0.0088(19) 1.  0 d
  F7    F1-    4 a 0.6235(13) 0.4415(13) 0.0090(19) 1.  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   0.0128(2) -0.0016(7) 0.0070(1) 0.0100(2) 0.0097(6) 0.0157(2)
  Fe1   0.0045(12) 0.0045(10) -0.0007(10) 0.0090(12) 0.0013(9) 0.0052(12)
  Cu1   0.0128(13) -0.0028(10) 0.0106(10) 0.0093(11) 0.0010(8) 0.0180(13)
  F1    0.0095(17) -0.0147(26) 0.0084(14) 0.0120(14) -0.0085(26) 0.0252(17)
  F2    0.0132(20) -0.0067(21) 0.0039(20) 0.0202(24) -0.0017(22) 0.0119(23)
  F3    0.008 0.0104(20) 0.0060(18) 0.0086(21) 0.0076(19) 0.0147(24)
  F4    0.0147(24) 0.0123(22) 0.0078(21) 0.0248(25) 0.0066(22) 0.0154(24)
  F5    0.0196(25) -0.0038(22) 0.0082(22) 0.0197(24) 0.0051(22) 0.0184(25)
  F6    0.0135(24) 0.0031(22) 0.0008(21) 0.0193(24) -0.0051(21) 0.0176(24)
  F7    0.0160(24) 0.0003(22) 0.0094(19) 0.0237(25) 0.0032(22) 0.0192(24)
_refine_ls_R_factor_all            0.0203
_cod_database_code 1000216