#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008940.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_2008940
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1391
_journal_page_last  1393
_publ_section_title
;
K~2~NbAlO~2~[(As,Nb)O~4~]~2~, isostructural with KTiOPO~4~
;
loop_
_publ_author_name
  'Takeshi Nakagawa'
  'Takeo Matsumoto'
  'Valery I. Chani'
  'Tsuguo Fukuda'
_chemical_formula_moiety  'K2 Nb Al O2 [(As0.8 Nb0.2) O4]2'
_chemical_formula_sum            'Al As1.6 K2 Nb1.4 O10'
_[local]_cod_chemical_formula_sum_orig 'Al1.0 As1.6 K2 Nb1.4 O10'
_chemical_formula_analytical  'Al0.99 As1.63 K1.97 Nb1.38 O10'
_chemical_formula_weight  515.12
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P n 21 a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
  'x+1/2, y, -z+1/2'
  '-x+1/2, y+1/2, z+1/2'
_cell_length_a  13.0060(10)
_cell_length_b  10.6480(10)
_cell_length_c  6.6190(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  916.7(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.733
_diffrn_ambient_temperature  296.2
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  K1 0.38020(12) 0.3147(2) 0.7809(2) 0.0283(4) Uani d ? . 1.000
  K2 0.10640(11) 0.0724(2) 0.6956(2) 0.0287(4) Uani d ? . 1.000
  M1_Nb 0.36839(2) 0 0.49994(9) 0.00426(8) Uani d ? P 0.980(2)
  M1_Al 0.36839 0 0.49994(9) 0.00426 Uani d ? P 0.020
  M2_Nb 0.24700 0.2473 0.2528 0.0043 Uani d ? P 0.020
  M2_Al 0.24700 0.2473 0.2528 0.0043 Uani d ? P 0.980
  As1_As 0.49872(5) 0.25190(10)
  0.32209(6) 0.0062(9) Uani d ? P 0.800(10)
  As1_Nb 0.49872 0.2519 0.32209 0.0062 Uani d ? P 0.200
  As2_As 0.18725(3) 0.50045(12) 0.50368(10) 0.0072(10) Uani d ? P 0.800
  As2_Nb 0.18725 0.50045 0.50368 0.0072 Uani d ? P 0.200
  O1 0.4870(4) 0.1323(5) 0.4882(9) 0.0140(13) Uani d ? . 1.000
  O2 0.5043(4) 0.3811(5) 0.4693(11) 0.0107(11) Uani d ? . 1.000
  O3 0.3930(3) 0.2645(6) 0.1779(6) 0.0118(11) Uani d ? . 1.000
  O4 0.6027(3) 0.2332(4) 0.1751(6) 0.0062(10) Uani d ? . 1.000
  OM1 0.2231(4) 0.6249(5) -0.0559(10) 0.0100(13) Uani d ? . 1.000
  OM2 0.2204(4) 0.3735(5) 0.0585(9) 0.0076(12) Uani d ? . 1.000
  O5 0.1114(3) 0.5397(5) 0.3054(6) 0.0103(9) Uani d ? . 1.000
  O6 0.1088(3) 0.4644(4) 0.7011(6) 0.0087(10) Uani d ? . 1.000
  O7 0.2644(4) 0.6224(5) 0.5489(10) 0.0091(13) Uani d ? . 1.000
  O8 0.2616(4) 0.3762(5) 0.4538(10) 0.0104(13) Uani d ? . 1.000
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
  K1 0.03194(9) 0.04049(16) 0.0126(3) 0.01291(9) 0.00453(14) 0.00504(17)
  K2 0.01481(7) 0.0588(2) 0.0243(3) 0.00201(10) 0.00497(13) -0.0013(2)
  M1 0.00440(2) 0.00362(3) 0.00477(7) -0.00034(4) 0.00024(6) 0.00112(3)
  M2 0.00398(6) 0.00336(9) 0.0055(2) 0.00032(6) -0.00088(9) -0.00096(12)
  As1 0.00567(2) 0.00598(3) 0.00694(8) -0.00118(2) 0.00011(6) 0.00061(10)
  As2 0.00767(2) 0.00731(3) 0.00650(9) -0.00007(5) -0.00022(7) -0.00042(4)
  O1 0.0097(3) 0.0159(4) 0.0164(13) -0.0031(3) -0.0070(4) 0.0087(6)
  O2 0.0065(3) 0.0105(4) 0.0150(10) -0.0020(2) 0.0004(4) -0.0094(5)
  O3 0.0041(2) 0.0262(6) 0.0052(9) 0.0005(3) -0.0025(4) 0.0021(6)
  O4 0.0061(2) 0.0018(4) 0.0107(9) 0.0020(2) 0.0011(4) 0.0003(5)
  OM1 0.0078(3) 0.0084(5) 0.0139(12) 0.0006(3) -0.0002(5) 0.0037(6)
  OM2 0.0082(3) 0.0086(5) 0.0060(11) 0.0019(3) 0.0011(5) -0.0009(6)
  O5 0.0098(2) 0.0190(6) 0.0022(7) 0.0053(3) -0.0019(4) 0.0015(5)
  O6 0.0100(2) 0.0112(5) 0.0050(8) -0.0029(2) 0.0018(4) 0.0000(5)
  O7 0.0092(3) 0.0048(5) 0.0132(12) -0.0026(2) 0.0046(5) -0.0044(6)
  O8 0.0092(3) 0.0135(6) 0.0086(11) 0.0058(3) -0.0021(5) -0.0039(6)
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
  M1 OM1 4_545 1.823(5) yes
  M1 OM2 4_545 1.815(5) yes
  M1 O6 4_544 2.035(4) yes
  M1 O5 4_545 2.082(4) yes
  M1 O2 2_646 2.094(5) yes
  M1 O1 . 2.091(5) yes
  M2 OM1 4_545 1.858(6) yes
  M2 OM2 . 1.892(6) yes
  M2 O7 4_544 1.900(6) yes
  M2 O8 . 1.921(6) yes
  M2 O4 3_455 1.942(4) yes
  M2 O3 . 1.972(4) yes
  As1 O4 . 1.677(4) yes
  As1 O1 . 1.683(6) yes
  As1 O3 . 1.679(4) yes
  As1 O2 . 1.694(6) yes
  As2 O7 . 1.668(5) yes
  As2 O8 . 1.671(6) yes
  As2 O6 . 1.701(4) yes
  As2 O5 . 1.694(4) yes