#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000215.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_1000215
_chemical_name_systematic          'Barium copper iron heptafluoride'
_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 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+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
  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+   4 e 0. 0.3174(1) 0.25 1.  0 d
  Cu1   Cu2+   8 f 0.3116(1) 0.3949(1) 0.1177(2) 0.5  0 d
  Fe1   Fe3+   8 f 0.3116(1) 0.3949(1) 0.1177(2) 0.5  0 d
  F1    F1-    4 e 0. 0.8141(6) 0.25 1.  0 d
  F2    F1-    8 f 0.1303(4) 0.4577(4) 0.0145(8) 1.  0 d
  F3    F1-    8 f 0.2501(5) 0.2148(4) 0.2222(9) 1.  0 d
  F4    F1-    8 f 0.3718(4) 0.5555(5) 0.9998(9) 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   0.0135(3) 0. 0.0075(2) 0.0103(3) 0. 0.0165(3)
  Cu1   0.0051(4) 0.0008(3) 0.0030(4) 0.0057(4) 0.0013(3) 0.0076(5)
  Fe1   0.0051(4) 0.0008(3) 0.0030(4) 0.0057(4) 0.0013(3) 0.0076(5)
  F1    0.0121(25) 0. 0.0080(24) 0.0112(25) 0. 0.023(3)
  F2    0.0121(18) 0.0034(16) 0.0083(17) 0.0140(18) 0.0030(15) 0.0192(21)
  F3    0.0202(21) 0.0053(17) 0.0107(18) 0.0240(24) 0.0074(17) 0.0194(22)
  F4    0.0193(21) 0.0005(18) 0.0063(19) 0.0204(22) -0.0016(17) 0.0225(23)
_refine_ls_R_factor_all            0.038