#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011450.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_2011450
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e421
_journal_page_last  e421
_publ_section_title
;
Synthetic mansfieldite, AlAsO~4~.2H~2~O
;
loop_
_publ_author_name
  'Harrison, William T. A.'
_chemical_formula_moiety  ' Al, As O4,2(H2 O)'
_chemical_formula_sum            'Al As H4 O6'
_[local]_cod_chemical_formula_sum_orig ' Al1 As1 H4 O6 '
_chemical_formula_weight  201.93
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  '-x+1/2,y+1/2,z'
  'x+1/2,-y+1/2,-z'
  'x,-y+1/2,z+1/2'
  '-x,y+1/2,-z+1/2'
  '-x+1/2,-y,z+1/2'
  'x+1/2,y,-z+1/2'
_cell_length_a  8.8218(5)
_cell_length_b  9.8252(6)
_cell_length_c  10.1163(6)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  876.8(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  3.06
_diffrn_ambient_temperature  298
loop_
_atom_site_label
_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
  Al1  .14889(11)  .18020(10)
  .12793(9)  .0076 Uani 1.0000
  As1  .03564(3)  -.13830(3)  .15010(3)  .0060 Uani 1.0000
  O1  .0117(2)  .0316(2)  .1429(2)  .0093 Uani 1.0000
  O2  -.0029(3)  -.2008(2)  .3008(2)  .0102 Uani 1.0000
  O3  .2175(3)  -.1700(2)  .1096(2)  .0106 Uani 1.0000
  O4  -.0835(3)  -.2172(2)  .0438(2)  .0112 Uani 1.0000
  O5  .2283(3)  .1234(3)  .2958(2)  .0112 Uani 1.0000
  O6  .3175(3)  .0703(3)  .0562(3)  .0139 Uani 1.0000
  H51  .190(10)
  .170(8)  .354(7)  .08(3) Uiso 1.0000
  H52  .309(7)  .114(6)  .301(6)  .036(17) Uiso 1.0000
  H61  .347(7)  .093(6)  -.010(6)  .033(16) Uiso 1.0000
  H62  .295(8)  -.023(7)  .053(7)  .047(18) Uiso 1.0000
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
  Al1  .0088(4)  .0066(4)  .0074(4)  -.0003(3)  .0005(3)  .0005(3)
  As1  .00708(12)  .00490(12)  .00611(12)  .00004(12)  .00034(13)  .00017(12)
  O1  .0100(10)
  .0046(8)  .0140(10)
  -.0002(7)  -.0002(9)  -.0014(8)
  O2  .0132(12)  .0100(10)
  .0076(9)  -.0019(8)  .0005(8)  .0031(8)
  O3  .0070(10)
  .0071(9)  .0170(10)
  .0017(8)  .0020(9)  .0017(8)
  O4  .0120(10)
  .0138(11)  .0080(10)
  -.0061(9)  -.0045(9)  .0003(9)
  O5  .0102(11)  .0149(11)  .0085(9)  .0040(10)
  -.0014(8)  -.0007(9)
  O6  .0161(12)  .0100(11)  .0155(13)  .0003(9)  .0030(10) .0000(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Al1 O1 . . 1.903(2) yes
  Al1 O2 . 6_555 1.883(3) yes
  Al1 O3 . 3_555 1.894(2) yes
  Al1 O4 . 2_555 1.866(3) yes
  Al1 O5 . . 1.920(3) yes
  Al1 O6 . . 1.977(3) yes
  As1 O1 . . 1.684(2) yes
  As1 O2 . . 1.679(2) yes
  As1 O3 . . 1.685(2) yes
  As1 O4 . . 1.692(2) yes
  O5 H51 . .  .81(8) no
  O5 H52 . .  .72(7) no
  O6 H61 . .  .76(6) no
  O6 H62 . .  .94(7) no
_cod_database_code 2011450