#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008830.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_2008830
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
The double layered hydroxide 3CaO^.^Al~2~O~3~^.^CaBr~2~^.^10H~2~O
;
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_[local]_cod_cif_authors_sg_H-M  'R -3'
loop_
_publ_author_name
  'Rapin, Jean-Philippe'
  'Mohamed Noor, Norlidah'
  "Fran\,cois, Michel"
_chemical_formula_sum  'Al Br Ca2 H10 O8'
_chemical_formula_structural  '(2Ca Al 6OH)+,(Br, 2H2O)-'
_chemical_formula_weight  325.13
_symmetry_cell_setting  trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, 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'
  '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'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -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'
  '-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'
_cell_length_a  5.7580(10)
_cell_length_b  5.7580(10)
_cell_length_c  24.4980(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  703.40(18)
_cell_formula_units_Z  3
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.303
_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
  Al 0.0000 0.0000 0.0000 0.0141(5) Uani d S 1 . . Al
  Br 0.3333 0.6667 0.1667 0.0515(5) Uani d S 1 . . Br
  Ca 0.6667 0.3333 0.02380(4) 0.0161(4) Uani d S 1 . . Ca
  OW 0.6667 0.3333 0.1244(2) 0.0504(13) Uani d SD 1 . . O
  O 0.2507(4) 0.3068(4) 0.04064(9) 0.0164(6) Uani d D 1 . . O
  H 0.184(8) 0.335(7) 0.0714(10) 0.020 Uiso d D 1 . . H
  HW 0.570(19) 0.40(2) 0.142(3) 0.063 Uiso d PD 0.6666 . . H
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
  Al 0.0091(6) 0.0091(6) 0.0240(10) 0.0046(3) 0.000 0.000
  Br 0.0629(6) 0.0629(6) 0.0286(6) 0.0315(3) 0.000 0.000
  Ca 0.0111(4) 0.0111(4) 0.0259(6) 0.0056(2) 0.000 0.000
  OW 0.058(2) 0.058(2) 0.035(3) 0.0290(10) 0.000 0.000
  O 0.0140(11) 0.0140(11) 0.0204(10) 0.0064(9) 0.0001(9) -0.0023(9)
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
  Al O . 1.909(2) y
  Al O 10 1.909(2) y
  Al O 2 1.909(2) y
  Al O 3 1.909(2) y
  Al O 11 1.909(2) y
  Al O 12 1.909(2) y
  Al Ca 10_655 3.3751(6) n
  Al Ca 1_455 3.3751(6) n
  Al Ca 10 3.3751(6) n
  Al Ca . 3.3751(6) n
  Al Ca 10_665 3.3751(6) n
  Al Ca 1_445 3.3751(6) n
  Br HW 13_565 2.58(3) y
  Br HW 14_455 2.58(3) y
  Br HW 15 2.58(3) y
  Br HW 3_565 2.58(3) y
  Br HW 2_665 2.58(3) y
  Br HW . 2.58(3) y
  Br H 13_565 2.86(3) y
  Br H 14_455 2.86(3) y
  Br H 15 2.86(3) y
  Br H 3_565 2.86(3) y
  Br H . 2.86(3) y
  Br H 2_665 2.86(3) y
  Ca O 2_655 2.359(2) y
  Ca O 3_665 2.359(2) y
  Ca O . 2.359(2) y
  Ca O 12_655 2.455(2) y
  Ca O 11 2.455(2) y
  Ca O 10_665 2.455(2) y
  Ca OW . 2.465(5) y
  Ca Al 1_655 3.3751(6) n
  Ca Al 1_665 3.3751(6) n
  Ca Ca 10_655 3.5229(8) n
  Ca Ca 10_765 3.5229(8) n
  OW HW . 0.93(2) y
  O Ca 10_665 2.455(2) n
  O H . 0.896(19) y
_cod_database_code 2008830