#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008844.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_2008844
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
Tetragonal Ni~4.35~As~3~O~11.7~(OH)~0.3~
;
loop_
_publ_author_name
  'Jacques Barbier'
_chemical_name_common  'nickel arsenate'
_chemical_formula_moiety  'As3 Ni4.35 O12'
_chemical_formula_sum  'As3 Ni4.35 O12'
_chemical_formula_structural  'As3 Ni4.35 O12'
_chemical_formula_iupac  'Ni4.35 As3 O11.7 (O H)0.3'
_chemical_formula_weight  672.15
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I -4 2 d'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  'y, -x, -z'
  '-y, x, -z'
  '-x+1/2, y, -z+3/4'
  'x+1/2, -y, -z+3/4'
  '-y+1/2, -x, z+3/4'
  'y+1/2, x, z+3/4'
  'x+1/2, y+1/2, z+1/2'
  '-x+1/2, -y+1/2, z+1/2'
  'y+1/2, -x+1/2, -z+1/2'
  '-y+1/2, x+1/2, -z+1/2'
  '-x+1, y+1/2, -z+5/4'
  'x+1, -y+1/2, -z+5/4'
  '-y+1, -x+1/2, z+5/4'
  'y+1, x+1/2, z+5/4'
_cell_length_a  6.7810(10)
_cell_length_b  6.7810(10)
_cell_length_c  18.835(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  866.1(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  5.155
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.029
_refine_ls_wR_factor_obs  0.051
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  As1 -0.34438(5) 0.2500 0.1250 0.00496(5) Uani d S 1 . As
  As2 0.0000 0.0000 0.0000 0.00448(7) Uani d S 1 . As
  Ni1 0.24671(7) 0.2500 0.1250 0.00586(6) Uani d S 1 . Ni
  Ni2 0.0000 0.0000 0.22791(2) 0.00610(6) Uani d S 1 . Ni
  Ni3 0.0000 0.0000 0.5000 0.0162(5) Uani d SP 0.356(3) . Ni
  O1 0.0542(3) 0.2080(3) 0.04487(9) 0.0082(3) Uani d . 1 . O
  O2 0.4911(3) 0.2030(3) 0.05889(8) 0.0076(3) Uani d . 1 . O
  O3 0.7763(3) 0.4555(3) 0.09951(9) 0.0081(3) Uani d . 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
  As1 0.00528(12) 0.00432(11) 0.00528(10) 0.000 0.000 0.00003(10)
  As2 0.00405(10) 0.00405(10) 0.00535(14) 0.000 0.000 0.000
  Ni1 0.00595(14) 0.00549(13) 0.00614(14) 0.000 0.000 0.00002(13)
  Ni2 0.0065(2) 0.0058(2) 0.00592(13) -0.00066(15) 0.000 0.000
  Ni3 0.0166(6) 0.0166(6) 0.0154(9) 0.000 0.000 0.000
  O1 0.0103(7) 0.0055(6) 0.0088(6) 0.0008(5) -0.0030(5) -0.0022(5)
  O2 0.0077(6) 0.0078(6) 0.0071(5) -0.0010(6) -0.0022(6) -0.0019(4)
  O3 0.0090(7) 0.0053(6) 0.0100(6) -0.0017(5) 0.0019(5) -0.0001(5)
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
  As1 O3 1_455 1.686(2) ?
  As1 O3 14_354 1.686(2) ?
  As1 O2 14_354 1.702(2) ?
  As1 O2 1_455 1.702(2) ?
  As2 O1 4 1.685(2) ?
  As2 O1 . 1.685(2) ?
  As2 O1 3 1.685(2) ?
  As2 O1 2 1.685(2) ?
  Ni1 O1 . 2.016(2) ?
  Ni1 O1 14_454 2.016(2) ?
  Ni1 O3 2_665 2.060(2) ?
  Ni1 O3 13_544 2.060(2) ?
  Ni1 O2 14_454 2.097(2) ?
  Ni1 O2 . 2.097(2) ?
  Ni2 O2 16_444 2.055(2) ?
  Ni2 O2 15_454 2.055(2) ?
  Ni2 O1 13_444 2.059(2) ?
  Ni2 O1 14_454 2.059(2) ?
  Ni2 O3 14_354 2.126(2) ?
  Ni2 O3 13_544 2.126(2) ?
  Ni3 O2 11_455 2.300(2) ?
  Ni3 O2 10 2.300(2) ?
  Ni3 O2 12_545 2.300(2) ?
  Ni3 O2 9_445 2.300(2) ?
  O1 Ni2 13_454 2.059(2) ?
  O2 As1 1_655 1.702(2) ?
  O2 Ni2 7_554 2.055(2) ?
  O2 Ni3 9_554 2.300(2) ?
  O3 As1 1_655 1.686(2) ?
  O3 Ni1 2_665 2.060(2) ?
  O3 Ni2 13_554 2.126(2) ?
_cod_database_code 2008844