#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011058.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_2011058
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e228
_journal_page_last  e229
_publ_section_title
;
Rinneite, K~3~Na[FeCl~6~], at 293, 84 and 9.5 K
;
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 c'
loop_
_publ_author_name
  'Figgis, Brian N.'
  'Sobolev, Alexandre N.'
  'Kucharski, Edward S.'
  'Broughton, Vanessa'
_chemical_name_common  'rinneite'
_chemical_formula_moiety  'Fe Cl6 K3 Na'
_chemical_formula_sum  'Cl6 Fe K3 Na'
_chemical_formula_iupac  'K3 Na [Fe1 Cl6]'
_chemical_formula_weight  408.84
_symmetry_cell_setting  Trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'y, x, -z+1/2'
  'x-y, -y, -z+1/2'
  '-x, -x+y, -z+1/2'
  'x+2/3, y+1/3, z+1/3'
  '-y+2/3, x-y+1/3, z+1/3'
  '-x+y+2/3, -x+1/3, z+1/3'
  'y+2/3, x+1/3, -z+5/6'
  'x-y+2/3, -y+1/3, -z+5/6'
  '-x+2/3, -x+y+1/3, -z+5/6'
  'x+1/3, y+2/3, z+2/3'
  '-y+1/3, x-y+2/3, z+2/3'
  '-x+y+1/3, -x+2/3, z+2/3'
  'y+1/3, x+2/3, -z+7/6'
  'x-y+1/3, -y+2/3, -z+7/6'
  '-x+1/3, -x+y+2/3, -z+7/6'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-y, -x, z-1/2'
  '-x+y, y, z-1/2'
  'x, x-y, z-1/2'
  '-x+2/3, -y+1/3, -z+1/3'
  'y+2/3, -x+y+1/3, -z+1/3'
  'x-y+2/3, x+1/3, -z+1/3'
  '-y+2/3, -x+1/3, z-1/6'
  '-x+y+2/3, y+1/3, z-1/6'
  'x+2/3, x-y+1/3, z-1/6'
  '-x+1/3, -y+2/3, -z+2/3'
  'y+1/3, -x+y+2/3, -z+2/3'
  'x-y+1/3, x+2/3, -z+2/3'
  '-y+1/3, -x+2/3, z+1/6'
  '-x+y+1/3, y+2/3, z+1/6'
  'x+1/3, x-y+2/3, z+1/6'
_cell_length_a  11.8930(10)
_cell_length_b  11.8930(10)
_cell_length_c  13.735(2)
_cell_angle_alpha  90.0
_cell_angle_beta  90.0
_cell_angle_gamma  120.0
_cell_volume  1682.4(3)
_cell_formula_units_Z  6
_cell_measurement_temperature  9.5(5)
_exptl_crystal_density_diffrn  2.421
_diffrn_ambient_temperature  9.5(5)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Fe  .0000  .0000  .0000  .00351(3) Uani d S 1 . . Fe
  K  .289535(16)  .3333  .0833  .00540(3) Uani d S 1 . . K
  Na  .0000  .0000  .2500  .00655(10) Uani d S 1 . . Na
  Cl  .180955(14)  .027399(15)  .107988(11)  .00503(3) Uani d . 1 . . Cl
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Fe  .00347(4)  .00347(4)  .00360(6)  .00174(2)  .000  .000
  K  .00528(4)  .00514(6)  .00572(6)  .00257(3)  -.00023(2)  -.00047(4)
  Na  .00724(16)  .00724(16)  .0052(2)  .00362(8)  .000  .000
  Cl  .00461(5)  .00553(5)  .00517(5)  .00271(4)  -.00032(3)  -.00004(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Fe Cl 19 2.4973(2) no
  Fe Cl . 2.4973(2) ?
  Fe Cl 20 2.4973(2) no
  Fe Cl 21 2.4973(2) no
  Fe Cl 2 2.4973(2) no
  Fe Cl 3 2.4973(2) no
  Fe Na . 3.4337(5) ?
  Fe Na 19 3.4337(5) no
  Fe K . 3.9029(3) ?
  Fe K 19 3.9029(3) no
  Fe K 20 3.9029(3) no
  Fe K 2 3.9029(3) no
  K Cl 34 3.1423(4) no
  K Cl 21 3.1423(4) ?
  K Cl 29 3.1803(3) no
  K Cl 25 3.1803(3) no
  K Cl 17_554 3.2128(3) no
  K Cl . 3.2128(3) no
  K Cl 18_554 3.2915(4) no
  K Cl 2 3.2916(3) no
  K Fe 16_554 3.9028(3) no
  K Na 13_554 4.3775(3) ?
  K K 21 4.3775(3) ?
  Na Cl 3 2.8002(3) no
  Na Cl 4 2.8002(3) no
  Na Cl 5 2.8002(3) no
  Na Cl 6 2.8002(3) no
  Na Cl . 2.8002(3) ?
  Na Cl 2 2.8002(3) no
  Na Fe 4 3.4337(5) no
  Na K 7_445 4.3775(3) no
  Na K 2 4.3775(3) no
  Na K 3 4.3775(3) no
  Cl K 20 3.1423(4) no
  Cl K 25 3.1803(3) no
  Cl K 3 3.2916(3) no