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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000485.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_1000485
_chemical_name_systematic          'Barium copper indium fluoride (1/1/1/7)'
_chemical_formula_structural       'Ba Cu In F7'
_chemical_formula_sum              'Ba Cu F7 In'
_publ_section_title
;
Structure of Ba Cu In F7: The interpretation beween a pyrochlor-like
edge-sharing network of octahedra and a defect fluorite structure
;
loop_
_publ_author_name
  'de=Kozak, A'
  'Samouel, M'
  'Renaudin, J'
  'Ferey, G'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_coden_ASTM                ZEKRDZ
_journal_volume                    189
_journal_year                      1989
_journal_page_first                77
_journal_page_last                 87
_cell_length_a                     6.843(1)
_cell_length_b                     6.843(1)
_cell_length_c                     12.001(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       562.0
_cell_formula_units_Z              4
_exptl_crystal_density_meas        5.3
_symmetry_space_group_name_H-M     'I 41/a m d Z'
_symmetry_Int_Tables_number        141
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,z'
  '1/4+y,1/4+x,3/4+z'
  '1/4+y,1/4-x,3/4+z'
  '-x,y,z'
  '-x,1/2-y,z'
  '3/4-y,1/4+x,3/4+z'
  '3/4-y,1/4-x,3/4+z'
  '-x,-y,-z'
  '-x,1/2+y,-z'
  '3/4-y,3/4-x,1/4-z'
  '3/4-y,3/4+x,1/4-z'
  'x,-y,-z'
  'x,1/2+y,-z'
  '1/4+y,3/4-x,1/4-z'
  '1/4+y,3/4+x,1/4-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,-y,1/2+z'
  '3/4+y,3/4+x,1/4+z'
  '3/4+y,3/4-x,1/4+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/4-y,3/4+x,1/4+z'
  '1/4-y,3/4-x,1/4+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/4-y,1/4-x,3/4-z'
  '1/4-y,1/4+x,3/4-z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '3/4+y,1/4-x,3/4-z'
  '3/4+y,1/4+x,3/4-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cu2+   2.000
  In3+   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 b 0. 0.25 0.375 1.  0 d
  Cu1   Cu2+   8 c 0. 0. 0. 0.5  0 d
  In1   In3+   8 c 0. 0. 0. 0.5  0 d
  F1    F1-   16 f 0.2854(7) 0. 0. 1.  0 d
  F2    F1-    8 e 0. 0.25 0.0937(6) 1.  0 d
  F3    F1-    4 a 0. 0.75 0.125 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   0.0226(3) -0.00068(8) 0. 0.0226(3) 0. 0.0229(6)
  Cu1   0.0094(2) -0.0036(4) 0. 0.0084(2) 0. 0.0370(7)
  In1   0.0094(2) -0.0036(4) 0. 0.0084(2) 0. 0.0370(7)
  F1    0.0213(23) -0.0120(23) 0. 0.0358(28) 0. 0.0324(24)
  F2    0.0398(47) 0. 0. 0.0175(35) 0. 0.0327(41)
  F3    0.0573(57) 0. 0. 0.0573(57) 0. 0.0414(80)
_refine_ls_R_factor_all            0.035