#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011767.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_2011767
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  137
_journal_page_last  138
_publ_section_title
;
Double layered hydroxide 3CaO.Al~2~O~3~.0.5CaBr~2~.0.5CaCl~2~.10H~2~O
;
_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
  'Rapin, Jean-Philippe'
  'Fran\,cois, Michel'
_chemical_formula_sum            'Al Br0.478 Ca2 Cl0.522 H10 O8'
_[local]_cod_chemical_formula_sum_orig 'Al1 Br0.478 Ca2 Cl0.522 H10 O8'
_chemical_formula_structural  'Ca2 Al (OH)6 Br0.478 Cl0.522 , 2H2 O'
_chemical_formula_weight  302.01
_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  5.7537(4)
_cell_length_b  5.7537(4)
_cell_length_c  48.108(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  1379.21(18)
_cell_formula_units_Z  6
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.182
_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  .0000  .0000  .0000  .0136(3) Uani d S 1 . . Al
  Ca  .3333  .6667  .012218(19)  .0161(2) Uani d S 1 . . Ca
  Br  .6667  .3333  .0833  .048(3) Uani d SP  .478(8) . . Br
  Cl  .6667  .3333  .0833  .061(8) Uani d SP  .522(8) . . Cl
  O  .3067(3)  .2507(3)  .02080(4)  .0165(4) Uani d D 1 . . O
  H  .329(6)  .206(6)  .0386(4)  .021 Uiso d D 1 . . H
  OW  .3333  .6667  .0640(11)  .0539(12) Uani d SD 1 . . O
  HW  .438(12)  .597(7)  .0713(13)  .066 Uiso d PD  .6667 . . 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  .0075(4)  .0075(4)  .0257(9)  .0038(2)  .000  .000
  Ca  .0095(2)  .0095(2)  .0294(5)  .00477(12)  .000  .000
  Br  .054(3)  .054(3)  .035(4)  .0271(13)  .000  .000
  Cl  .085(10)  .085(10)  .011(5)  .043(5)  .000  .000
  O  .0116(7)  .0126(8)  .0245(9)  .0054(6)  -.0020(6)  .001
  OW  .0605(19)  .0605(19)  .041(2)  .0303(9)  .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
  Al O . 1.9105(16) y
  Al O 2 1.9105(16) y
  Al O 3 1.9105(16) y
  Al O 19 1.9105(16) y
  Al O 21 1.9105(16) y
  Al O 20 1.9105(16) y
  Al Ca 19_565 3.3735(3) n
  Al Ca 1_545 3.3735(3) n
  Al Ca 19 3.3735(3) n
  Al Ca . 3.3735(3) n
  Al Ca 19_665 3.3735(3) n
  Al Ca 1_445 3.3735(3) n
  Ca O 3_565 2.3568(18) y
  Ca O 2_665 2.3568(18) y
  Ca O . 2.3568(18) y
  Ca O 20_565 2.4608(18) y
  Ca O 21 2.4608(18) y
  Ca O 19_665 2.4608(18) y
  Ca OW . 2.492(5) y
  Ca Al 1_565 3.3735(3) n
  Ca Al 1_665 3.3735(3) n
  Ca Ca 19_565 3.5238(6) n
  Ca Ca 19_675 3.5238(6) n
  O Ca 19_665 2.4607(18) n
  O H .  .923(18) y
  OW HW .  .94(2) y