#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/25/2012560.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_2012560
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i37
_journal_page_last  i39
_publ_section_title
;
Hg~3~AlF~6~O~2~H, a structure with a short interpolyhedral O-O distance
;
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
loop_
_publ_author_name
  'Weil, Matthias'
_chemical_formula_moiety  'Hg3 Al F6 O2 H'
_chemical_formula_sum  'Al F6 H Hg3 O2'
_chemical_formula_structural  'Hg3 Al F6 O2 H'
_chemical_formula_weight  775.76
_symmetry_cell_setting  'trigonal'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'y, x, -z'
  'x-y, -y, -z'
  '-x, -x+y, -z'
  '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+1/3'
  'x-y+2/3, -y+1/3, -z+1/3'
  '-x+2/3, -x+y+1/3, -z+1/3'
  '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+2/3'
  'x-y+1/3, -y+2/3, -z+2/3'
  '-x+1/3, -x+y+2/3, -z+2/3'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-y, -x, z'
  '-x+y, y, z'
  'x, x-y, z'
  '-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+1/3'
  '-x+y+2/3, y+1/3, z+1/3'
  'x+2/3, x-y+1/3, z+1/3'
  '-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+2/3'
  '-x+y+1/3, y+2/3, z+2/3'
  'x+1/3, x-y+2/3, z+2/3'
_cell_length_a  7.2621(6)
_cell_length_b  7.2621(6)
_cell_length_c  10.4415(9)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  476.89(7)
_cell_formula_units_Z  3
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  8.104
_diffrn_ambient_temperature  293(2)
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
  Hg  .5000  .0000  .0000  .01440(12) Uani d S 1 . . Hg
  Al  .0000  .0000  .0000  .0148(7) Uani d S 1 . . Al
  F  -.2353(4)  -.1177(2)  .0987(2)  .0247(5) Uani d S 1 . . F
  O  .0000  .0000  .3773(4)  .0151(9) Uani d S 1 . . O
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
  Hg  .01606(14)  .01281(14)  .01324(16)  .00640(7)  .00130(3)  .00260(6)
  Al  .0142(9)  .0142(9)  .0161(15)  .0071(5)  .000  .000
  F  .0192(12)  .0299(10)  .0214(12)  .0096(6)  .0039(10)  .0019(5)
  O  .0148(12)  .0148(12)  .016(2)  .0074(6)  .000  .000
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
  Hg O 25 2.1461(10) y
  Hg O 13_544 2.1461(10) n
  Hg F 27 2.526(3) y
  Hg F 15_544 2.526(3) n
  Hg F 19 2.6703(19) y
  Hg F 1_655 2.6703(19) n
  Hg F 2 2.6703(19) n
  Hg F 20_655 2.6703(19) n
  Hg Hg 2_655 3.6311(3) ?
  Hg Hg 2_545 3.6311(3) ?
  Hg Al . 3.6310(3) ?
  Hg Al 1_655 3.6310(3) ?
  Al F 21 1.804(2) ?
  Al F 3 1.804(2) ?
  Al F . 1.804(2) y
  Al F 20 1.804(2) ?
  Al F 2 1.804(2) ?
  Al F 19 1.804(2) ?
  Al Hg 3_665 3.6311(3) ?
  Al Hg 3 3.6311(3) ?
  Al Hg 1_455 3.6310(3) ?
  Al Hg 2_545 3.6310(3) ?
  Al Hg 2 3.6310(3) ?
  F Hg 8_445 2.526(3) ?
  F Hg 1_455 2.6703(19) ?
  F Hg 3 2.6703(19) ?
  F O 13_444 2.772(3) y
  F O . 3.264(5) ?
  F O 31_445 3.364(4) ?
  F Hg 9 3.961(2) ?
  F Hg 7_455 3.961(2) ?
  F O 25_445 3.973(2) ?
  F O 25_455 3.973(2) ?
  F Hg 2 4.0544(11) ?
  O Hg 9 2.1461(10) ?
  O Hg 8_445 2.1461(10) ?
  O Hg 7_455 2.1461(10) ?
  O O 19_556 2.562(9) y
  O F 7 2.772(3) ?
  O F 9_445 2.772(3) ?
  O F 8_455 2.772(3) ?
  O F 2 3.264(5) ?
  O F 3 3.264(5) ?
  O F 33 3.364(4) ?
  O F 31_445 3.364(4) ?
_cod_database_code 2012560