#------------------------------------------------------------------------------
#$Date: 2022-09-14 17:38:48 +0100 (Wed, 14 Sep 2022) $
#$Revision: 277834 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/14/2011450.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
loop_
_publ_author_name
'Harrison, William T. A.'
_publ_section_title
;
Synthetic mansfieldite, AlAsO~4~.2H~2~O
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e421
_journal_page_last               e421
_journal_paper_doi               10.1107/S0108270100011690
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         ' Al, As O4,2(H2 O)'
_chemical_formula_sum            'Al As H4 O6'
_chemical_formula_weight         201.93
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.8218(5)
_cell_length_b                   9.8252(6)
_cell_length_c                   10.1163(6)
_cell_measurement_temperature    298
_cell_volume                     876.8(2)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    3.06
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        ' Al1 As1 H4 O6 '
_cod_database_code               2011450
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
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_
_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_
_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