#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000397.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_1000397
_chemical_name_systematic          'Barium copper fluoride chloride (5/4/17/1)'
_chemical_formula_structural       'Ba5 Cu4 F17 Cl'
_chemical_formula_sum              'Ba5 Cl Cu4 F17'
_publ_section_title
;
Ba5 Cu4 F17 Cl: a new copper chlorofluoride with chains structure.
Structural and magnetic properties
;
loop_
_publ_author_name
  'Fompeyrine, J'
  'Nazabal, V'
  'Darriet, J'
  'Courbion, G'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    32
_journal_year                      1995
_journal_page_first                977
_journal_page_last                 995
_cell_length_a                     10.731(1)
_cell_length_b                     10.731(1)
_cell_length_c                     12.803(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1276.8
_cell_formula_units_Z              3
_symmetry_space_group_name_H-M     'P -6 2 m'
_symmetry_Int_Tables_number        189
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'x,y,-z'
  '-y,x-y,-z'
  'y-x,-x,-z'
  'y,x,z'
  'x-y,-y,z'
  '-x,y-x,z'
  'y,x,-z'
  'x-y,-y,-z'
  '-x,y-x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cu2+   2.000
  Cl1-  -1.000
  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+   3 f 0.7571(7) 0. 0. 1.  0 d
  Ba2   Ba2+   4 h 0.3333 0.6667 0.1623(1) 1.  0 d
  Ba3   Ba2+   6 i 0.2690(5) 0. 0.6928(1) 1.  0 d
  Ba4   Ba2+   2 d 0.3333 0.6667 0.5 1.  0 d
  Cu1   Cu2+   3 f 0.4238(2) 0. 0. 1.  0 d
  Cu2   Cu2+   3 g 0.7582(2) 0. 0.5 1.  0 d
  Cu3   Cu2+   6 i 0.5969(1) 0. 0.2648(1) 1.  0 d
  Cl1   Cl1-   1 b 0. 0. 0.5 1.  0 d
  Cl2   Cl1-   2 e 0. 0. 0.8345(3) 1.  0 d
  F1    F1-   12 l 0.5726(6) 0.1449(5) 0.3358(5) 1.  0 d
  F2    F1-   12 l 0.7589(5) 0.1460(5) 0.1884(3) 1.  0 d
  F3    F1-    6 k 0.6322(7) 0.7959(7) 0.5 1.  0 d
  F4    F1-    6 i 0.4322(6) 0. 0.1490(5) 1.  0 d
  F5    F1-    6 i 0.7708(6) 0. 0.3557(5) 1.  0 d
  F6    F1-    6 j 0.5309(6) 0.3686(6) 0. 1.  0 d
  F7    F1-    3 f 0.2459(9) 0. 0. 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   0.0084(2) 0.0044(1) 0. 0.0087(3) 0. 0.0115(3)
  Ba2   0.0098(2) 0.0049(1) 0. 0.0098(2) 0. 0.0076(2)
  Ba3   0.0104(2) 0.0046(1) -0.0017(1) 0.0091(2) 0. 0.0110(2)
  Ba4   0.0109(2) 0.0054(1) 0. 0.0109(2) 0. 0.0064(3)
  Cu1   0.0131(5) 0.0120(4) 0. 0.0238(8) 0. 0.0058(6)
  Cu2   0.0158(5) 0.0045(3) 0. 0.0090(6) 0. 0.0071(6)
  Cu3   0.0088(3) 0.0040(2) 0.0007(3) 0.0079(4) 0. 0.0088(4)
  Cl1   0.0129(14) 0.0064(7) 0. 0.0129(14) 0. 0.0421(34)
  Cl2   0.0169(10) 0.0084(5) 0. 0.0169(10) 0. 0.0183(16)
  F1    0.0202(20) 0.0083(17) 0.0003(14) 0.0130(17) -0.0017(14) 0.0162(15)
  F2    0.0119(16) 0.0057(15) 0.0003(13) 0.0130(17) 0.0018(14) 0.0132(15)
  F3    0.0118(25) 0.0015(20) 0. 0.0107(25) 0. 0.0184(24)
  F4    0.0207(20) 0.0160(18) 0.0036(18) 0.0321(36) 0. 0.0088(21)
  F5    0.0208(20) 0.0105(14) -0.0012(18) 0.0210(29) 0. 0.0059(19)
  F6    0.0135(25) 0.0115(22) 0. 0.0150(25) 0. 0.0119(20)
  F7    0.0160(28) 0.0098(23) 0. 0.0196(45) 0. 0.0221(41)
_refine_ls_R_factor_all            0.034
_cod_database_code 1000397