#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/8/8101620.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_8101620
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1999
_publ_section_title
;
Structure of [Ta~6~Br~12~(H~2~O)~6~][ZnBr~4~].12H~2~O
;
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_[local]_cod_cif_authors_sg_H-M  'F d 3- m'
loop_
_publ_author_name
  'Vojnovi\'c, Marija'
  'Ba\<sic, Ivan'
  'Brni\<cevi\'c, Nevenka'
_chemical_formula_moiety  'Ta6 Br12 O6 H12, Zn Br4, 12(H2 O)'
_chemical_formula_structural  '[Ta6 Br12 (H2 O)6][Zn Br4].12(H2 O)'
_chemical_formula_sum            'Br16 H36 O18 Ta6 Zn'
_[local]_cod_chemical_formula_sum_orig 'H36 O18 Zn1 Br16 Ta6'
_chemical_formula_weight  2753.92
_symmetry_cell_setting  'cubic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
 '-x+1/4, -y+1/4, z'
 'x, -y+1/4, -z+1/4'
 '-x+1/4, y, -z+1/4'
 'z, x, y'
 'y, z, x'
 '-z+1/4, -x+1/4, y'
 '-y+1/4, z, -x+1/4'
 'z, -x+1/4, -y+1/4'
 '-y+1/4, -z+1/4, x'
 '-z+1/4, x, -y+1/4'
 'y, -z+1/4, -x+1/4'
 '-y, -x, -z'
 'y+1/4, x+1/4, -z'
 'y+1/4, -x, z+1/4'
 '-y, x+1/4, z+1/4'
 '-x, -z, -y'
 '-z, -y, -x'
 'x+1/4, z+1/4, -y'
 '-z, y+1/4, x+1/4'
 'x+1/4, -z, y+1/4'
 'z+1/4, y+1/4, -x'
 '-x, z+1/4, y+1/4'
 'z+1/4, -y, x+1/4'
 'x, y+1/2, z+1/2'
 '-x+1/4, -y+3/4, z+1/2'
 'x, -y+3/4, -z+3/4'
 '-x+1/4, y+1/2, -z+3/4'
 'z, x+1/2, y+1/2'
 'y, z+1/2, x+1/2'
 '-z+1/4, -x+3/4, y+1/2'
 '-y+1/4, z+1/2, -x+3/4'
 'z, -x+3/4, -y+3/4'
 '-y+1/4, -z+3/4, x+1/2'
 '-z+1/4, x+1/2, -y+3/4'
 'y, -z+3/4, -x+3/4'
 '-y, -x+1/2, -z+1/2'
 'y+1/4, x+3/4, -z+1/2'
 'y+1/4, -x+1/2, z+3/4'
 '-y, x+3/4, z+3/4'
 '-x, -z+1/2, -y+1/2'
 '-z, -y+1/2, -x+1/2'
 'x+1/4, z+3/4, -y+1/2'
 '-z, y+3/4, x+3/4'
 'x+1/4, -z+1/2, y+3/4'
 'z+1/4, y+3/4, -x+1/2'
 '-x, z+3/4, y+3/4'
 'z+1/4, -y+1/2, x+3/4'
 'x+1/2, y, z+1/2'
 '-x+3/4, -y+1/4, z+1/2'
 'x+1/2, -y+1/4, -z+3/4'
 '-x+3/4, y, -z+3/4'
 'z+1/2, x, y+1/2'
 'y+1/2, z, x+1/2'
 '-z+3/4, -x+1/4, y+1/2'
 '-y+3/4, z, -x+3/4'
 'z+1/2, -x+1/4, -y+3/4'
 '-y+3/4, -z+1/4, x+1/2'
 '-z+3/4, x, -y+3/4'
 'y+1/2, -z+1/4, -x+3/4'
 '-y+1/2, -x, -z+1/2'
 'y+3/4, x+1/4, -z+1/2'
 'y+3/4, -x, z+3/4'
 '-y+1/2, x+1/4, z+3/4'
 '-x+1/2, -z, -y+1/2'
 '-z+1/2, -y, -x+1/2'
 'x+3/4, z+1/4, -y+1/2'
 '-z+1/2, y+1/4, x+3/4'
 'x+3/4, -z, y+3/4'
 'z+3/4, y+1/4, -x+1/2'
 '-x+1/2, z+1/4, y+3/4'
 'z+3/4, -y, x+3/4'
 'x+1/2, y+1/2, z'
 '-x+3/4, -y+3/4, z'
 'x+1/2, -y+3/4, -z+1/4'
 '-x+3/4, y+1/2, -z+1/4'
 'z+1/2, x+1/2, y'
 'y+1/2, z+1/2, x'
 '-z+3/4, -x+3/4, y'
 '-y+3/4, z+1/2, -x+1/4'
 'z+1/2, -x+3/4, -y+1/4'
 '-y+3/4, -z+3/4, x'
 '-z+3/4, x+1/2, -y+1/4'
 'y+1/2, -z+3/4, -x+1/4'
 '-y+1/2, -x+1/2, -z'
 'y+3/4, x+3/4, -z'
 'y+3/4, -x+1/2, z+1/4'
 '-y+1/2, x+3/4, z+1/4'
 '-x+1/2, -z+1/2, -y'
 '-z+1/2, -y+1/2, -x'
 'x+3/4, z+3/4, -y'
 '-z+1/2, y+3/4, x+1/4'
 'x+3/4, -z+1/2, y+1/4'
 'z+3/4, y+3/4, -x'
 '-x+1/2, z+3/4, y+1/4'
 'z+3/4, -y+1/2, x+1/4'
 '-x, -y, -z'
 'x-1/4, y-1/4, -z'
 '-x, y-1/4, z-1/4'
 'x-1/4, -y, z-1/4'
 '-z, -x, -y'
 '-y, -z, -x'
 'z-1/4, x-1/4, -y'
 'y-1/4, -z, x-1/4'
 '-z, x-1/4, y-1/4'
 'y-1/4, z-1/4, -x'
 'z-1/4, -x, y-1/4'
 '-y, z-1/4, x-1/4'
 'y, x, z'
 '-y-1/4, -x-1/4, z'
 '-y-1/4, x, -z-1/4'
 'y, -x-1/4, -z-1/4'
 'x, z, y'
 'z, y, x'
 '-x-1/4, -z-1/4, y'
 'z, -y-1/4, -x-1/4'
 '-x-1/4, z, -y-1/4'
 '-z-1/4, -y-1/4, x'
 'x, -z-1/4, -y-1/4'
 '-z-1/4, y, -x-1/4'
 '-x, -y+1/2, -z+1/2'
 'x-1/4, y+1/4, -z+1/2'
 '-x, y+1/4, z+1/4'
 'x-1/4, -y+1/2, z+1/4'
 '-z, -x+1/2, -y+1/2'
 '-y, -z+1/2, -x+1/2'
 'z-1/4, x+1/4, -y+1/2'
 'y-1/4, -z+1/2, x+1/4'
 '-z, x+1/4, y+1/4'
 'y-1/4, z+1/4, -x+1/2'
 'z-1/4, -x+1/2, y+1/4'
 '-y, z+1/4, x+1/4'
 'y, x+1/2, z+1/2'
 '-y-1/4, -x+1/4, z+1/2'
 '-y-1/4, x+1/2, -z+1/4'
 'y, -x+1/4, -z+1/4'
 'x, z+1/2, y+1/2'
 'z, y+1/2, x+1/2'
 '-x-1/4, -z+1/4, y+1/2'
 'z, -y+1/4, -x+1/4'
 '-x-1/4, z+1/2, -y+1/4'
 '-z-1/4, -y+1/4, x+1/2'
 'x, -z+1/4, -y+1/4'
 '-z-1/4, y+1/2, -x+1/4'
 '-x+1/2, -y, -z+1/2'
 'x+1/4, y-1/4, -z+1/2'
 '-x+1/2, y-1/4, z+1/4'
 'x+1/4, -y, z+1/4'
 '-z+1/2, -x, -y+1/2'
 '-y+1/2, -z, -x+1/2'
 'z+1/4, x-1/4, -y+1/2'
 'y+1/4, -z, x+1/4'
 '-z+1/2, x-1/4, y+1/4'
 'y+1/4, z-1/4, -x+1/2'
 'z+1/4, -x, y+1/4'
 '-y+1/2, z-1/4, x+1/4'
 'y+1/2, x, z+1/2'
 '-y+1/4, -x-1/4, z+1/2'
 '-y+1/4, x, -z+1/4'
 'y+1/2, -x-1/4, -z+1/4'
 'x+1/2, z, y+1/2'
 'z+1/2, y, x+1/2'
 '-x+1/4, -z-1/4, y+1/2'
 'z+1/2, -y-1/4, -x+1/4'
 '-x+1/4, z, -y+1/4'
 '-z+1/4, -y-1/4, x+1/2'
 'x+1/2, -z-1/4, -y+1/4'
 '-z+1/4, y, -x+1/4'
 '-x+1/2, -y+1/2, -z'
 'x+1/4, y+1/4, -z'
 '-x+1/2, y+1/4, z-1/4'
 'x+1/4, -y+1/2, z-1/4'
 '-z+1/2, -x+1/2, -y'
 '-y+1/2, -z+1/2, -x'
 'z+1/4, x+1/4, -y'
 'y+1/4, -z+1/2, x-1/4'
 '-z+1/2, x+1/4, y-1/4'
 'y+1/4, z+1/4, -x'
 'z+1/4, -x+1/2, y-1/4'
 '-y+1/2, z+1/4, x-1/4'
 'y+1/2, x+1/2, z'
 '-y+1/4, -x+1/4, z'
 '-y+1/4, x+1/2, -z-1/4'
 'y+1/2, -x+1/4, -z-1/4'
 'x+1/2, z+1/2, y'
 'z+1/2, y+1/2, x'
 '-x+1/4, -z+1/4, y'
 'z+1/2, -y+1/4, -x-1/4'
 '-x+1/4, z+1/2, -y-1/4'
 '-z+1/4, -y+1/4, x'
 'x+1/2, -z+1/4, -y-1/4'
 '-z+1/4, y+1/2, -x-1/4'
_cell_length_a  20.8276(4)
_cell_length_b  20.8276(4)
_cell_length_c  20.8276(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  9034.8(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  3.995
_diffrn_ambient_temperature  100(2)
_refine_ls_R_factor_obs  0.0364
_refine_diff_density_rms  0.439
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ta  Ta  0.02667(2)  0.12500  0.12500  0.0134(2) Uani  1 d . .
Zn  Zn  0.37500  0.37500  0.37500  0.0268(9) Uani  1 d . .
Br1 Br  0.00242(3)  0.00242(3)  0.12554(5)  0.0178(3) Uani  1 d . .
Br2 Br  0.30799(7)  0.30799(7)  0.30799(7)  0.0454(6) Uani  1 d . .
O1  O  -0.0808(4)  0.12500  0.12500  0.027(2)  Uani  1 d . .
O2  O  0.0410(4)  0.0410(4)  0.3893(5)  0.055(3)  Uani  1 d . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
  Ta  0.0117(3)  0.0142(2)  0.0142(2)  0.0004(2)  0.0000  0.0000
  Zn  0.0268(9)  0.0268(9)  0.0268(9)  0.0000  0.0000  0.0000
  Br1  0.0166(3)  0.0166(3)  0.0201(5)  -0.0003(2)  -0.0003(2) -0.0041(3)
  Br2  0.0454(6)  0.0454(6)  0.0454(6)  -0.0100(6)  -0.0100(6) -0.0100(6)
  O1  0.009(4)  0.036(4)  0.036(4)  -0.009(5)  0.0000  0.0000
  O2  0.056(4)  0.056(4)  0.053(7)  0.009(4)  0.009(4)  0.002(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta  Ta  2.8964(7)  5  ?
Ta  Ta  2.8964(7)  8  ?
Ta  Ta  2.8964(7)  7  ?
Ta  Ta  2.8964(7)  6  ?
Ta  Br1  2.6026(7)  .  ?
Ta  Br1  2.6026(7)  3  ?
Ta  Br1  2.6026(7)  12  ?
Ta  Br1  2.6026(7)  6  ?
Br1 Ta  2.6026(7)  5  ?
Ta  O1  2.237(9)  .  ?
Zn  Br2  2.417(2)  .  ?
Zn  Br2  2.417(2)  52  ?
Zn  Br2  2.417(2)  27  ?
Zn  Br2  2.417(2)  74  ?