#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1101224.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_1101224
_publ_section_title
;
Na2Te3Mo3O16: A New Molybdenum Tellurite with Second-Harmonic
Generating and Pyr
;
loop_
_publ_author_name
'Eun Ok Chi, Yetta Porter, Kang Min Ok, and P. Shiv Halasyamani'
_chemical_formula_sum  'Mo3 Na2 O16 Te3'
_chemical_formula_weight  972.6
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'I 2'
_cell_length_a  7.3373(10)
_cell_length_b  11.2668(16)
_cell_length_c  8.2369(18)
_cell_angle_alpha  90
_cell_angle_beta  97.387(3)
_cell_angle_gamma  90
_cell_volume  675.3(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293.0(2)
_exptl_crystal_density_diffrn  4.783
_diffrn_ambient_temperature  293.0(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.5 1.0659(12) 0 0.056(4) Uani 1 2 d S . .
Na2 Na 0.5 0.9771(7) -0.5 0.0186(15) Uani 1 2 d S . .
Te1 Te 0 0.98861(7) 0 0.0102(2) Uani 1 2 d S . .
Te2 Te 0.27903(9) 0.82680(7) -0.21870(7) 0.0104(2) Uani 1 1 d . . .
Mo1 Mo 1 1.07971(11) -0.5 0.0095(3) Uani 1 2 d S . .
Mo2 Mo 0.25515(16) 0.74092(7) 0.22691(11) 0.0104(2) Uani 1 1 d . . .
O1 O 0.0950(9) 0.8773(7) 0.1636(8) 0.0152(14) Uani 1 1 d . . .
O2 O 0.2392(10) 0.9670(6) -0.0991(9) 0.0139(14) Uani 1 1 d . . .
O3 O 0.3096(9) 0.7327(6) -0.0281(8) 0.0136(13) Uani 1 1 d . . .
O4 O 0.5206(9) 0.8707(6) -0.2330(9) 0.0150(14) Uani 1 1 d . . .
O5 O -0.0417(9) 1.1283(6) -0.2816(8) 0.0137(14) Uani 1 1 d . . .
O6 O 1.1852(10) 0.9862(6) -0.4503(8) 0.0154(14) Uani 1 1 d . . .
O7 O 0.2742(11) 0.7487(8) 0.4358(9) 0.0241(18) Uani 1 1 d . . .
O8 O 0.0834(11) 0.6374(7) 0.1910(11) 0.0243(17) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Na1 0.014(5) 0.041(6) 0.109(11) 0 -0.007(5) 0
Na2 0.015(3) 0.024(4) 0.017(3) 0 0.001(3) 0
Te1 0.0119(4) 0.0065(5) 0.0126(5) 0 0.0030(4) 0
Te2 0.0122(3) 0.0099(3) 0.0093(3) 0.0013(3) 0.0019(2) 0.0005(3)
Mo1 0.0121(9) 0.0082(6) 0.0083(7) 0 0.0020(5) 0
Mo2 0.0117(4) 0.0099(4) 0.0103(5) 0.0005(4) 0.0034(3) 0.0018(3)
O1 0.011(3) 0.019(4) 0.015(3) 0.002(3) 0.001(2) 0.002(3)
O2 0.014(3) 0.008(3) 0.018(3) -0.004(3) -0.003(3) -0.002(3)
O3 0.018(3) 0.012(3) 0.011(3) 0.004(3) 0.002(3) 0.006(3)
O4 0.009(3) 0.015(3) 0.022(4) 0.007(3) 0.005(3) 0.000(3)
O5 0.018(3) 0.011(3) 0.012(3) 0.004(3) 0.002(3) 0.004(3)
O6 0.022(4) 0.008(3) 0.018(3) -0.002(3) 0.010(3) 0.005(3)
O7 0.028(4) 0.034(5) 0.011(3) 0.000(3) 0.006(3) 0.012(4)
O8 0.024(4) 0.013(4) 0.036(4) 0.001(3) 0.005(3) -0.005(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O2 2.273(10) . ?
Na1 O2 2.273(10) 2_655 ?
Na1 O8 2.811(10) 4 ?
Na1 O8 2.811(10) 3_554 ?
Na1 O4 2.936(13) . ?
Na1 O4 2.936(13) 2_655 ?
Na1 O7 2.973(14) 3_554 ?
Na1 O7 2.973(14) 4 ?
Na1 Te2 3.519(11) . ?
Na1 Te2 3.519(11) 2_655 ?
Na1 Mo2 3.679(7) 3_554 ?
Na1 Mo2 3.679(7) 4 ?
Na2 O6 2.399(7) 2_754 ?
Na2 O6 2.399(7) 1_455 ?
Na2 O8 2.422(11) 3_554 ?
Na2 O8 2.422(11) 4_554 ?
Na2 O4 2.492(8) 2_654 ?
Na2 O4 2.492(8) . ?
Na2 Te2 3.439(4) 2_654 ?
Na2 Te2 3.439(4) . ?
Te1 O1 1.906(7) 2 ?
Te1 O1 1.906(7) . ?
Te1 O2 2.043(7) . ?
Te1 O2 2.043(7) 2 ?
Te2 O4 1.859(6) . ?
Te2 O3 1.884(7) . ?
Te2 O2 1.904(7) . ?
Mo1 O6 1.727(7) 2_754 ?
Mo1 O6 1.727(7) . ?
Mo1 O5 1.942(7) 1_655 ?
Mo1 O5 1.942(7) 2_654 ?
Mo1 O3 2.213(7) 4_654 ?
Mo1 O3 2.213(7) 3_554 ?
Mo2 O7 1.711(7) . ?
Mo2 O8 1.715(8) . ?
Mo2 O1 1.964(7) . ?
Mo2 O5 1.965(7) 3_545 ?
Mo2 O3 2.190(7) . ?
Mo2 O4 2.197(7) 2_655 ?
Mo2 Na1 3.679(7) 3_445 ?
O3 Mo1 2.213(7) 3_445 ?
O4 Mo2 2.197(7) 2_655 ?
O5 Mo1 1.942(7) 1_455 ?
O5 Mo2 1.965(7) 3_454 ?
O6 Na2 2.399(7) 1_655 ?
O7 Na1 2.973(14) 3_445 ?
O8 Na2 2.422(11) 3_445 ?
O8 Na1 2.811(10) 3_445 ?