#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005763.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005763
loop_
_publ_author_name
'Cieren, X.'
'Jaulmes, S.'
'Angenault, J.'
'Couturier, J. C.'
'Quarton, M.'
_publ_section_title
;
 La Phase Monoclinique Li~2~Nb~0,5~In~1,5~(PO~4~)~3~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2967
_journal_page_last               2969
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Li2 Nb0.5 In1.5 (P O4)3'
_chemical_formula_moiety         'Li2 In1.5 Nb0.5 (P O4 )3'
_chemical_formula_sum            'In1.5 Li2 Nb0.5 O12 P3'
_chemical_formula_weight         517.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.13(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.648(2)
_cell_length_b                   8.8428(7)
_cell_length_c                   12.316(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.8
_cell_measurement_theta_min      4.6
_cell_volume                     941.8(3)
_diffrn_measurement_device       'Syntex Nicolet P3F'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2884
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.767
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   'analytique (Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    3.649
_exptl_crystal_density_meas      3.59(6)
_exptl_crystal_density_method    pycnometrie
_exptl_crystal_description       'plaquette allong\'ee'
_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.86
_refine_ls_extinction_coef       'g = 0.77(7) x 10^-6^'
_refine_ls_extinction_method     'Becker & Coppens (1975)'
_refine_ls_goodness_of_fit_obs   25.9
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2884
_refine_ls_R_factor_obs          0.0527
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      '                    1/\s(F)'
_refine_ls_wR_factor_obs         0.0525
_reflns_number_observed          2884
_reflns_number_total             2884
_reflns_observed_criterion       F>=0
_[local]_cod_data_source_file    du1158.cif
_[local]_cod_data_source_block   du1158a
_cod_original_cell_volume        941.9(3)
_cod_database_code               2005763
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Li(1)a .590(3) .407(5) .187(2) .03(2)
Li(2)b .771(4) .285(2) .170(2) .07(2)
Li(3) .213(3) .789(2) .170(2) .080(10)
M(1)c .24491(4) .46416(4) .10693(3) .0115(2)
M(2)c .74965(4) .96076(5) .10883(3) .0137(2)
P(1) .4567(2) .7501(2) .00080(10) .0118(6)
P(2) .1071(2) .1083(2) .15170(10) .0107(6)
P(3) .8943(2) .6110(2) .15260(10) .0118(6)
O(11) .5485(6) .8305(7) .0874(4) .041(3)
O(12) .4506(5) .3647(6) .0619(4) .035(3)
O(13) .6049(6) .1426(6) .0852(4) .040(3)
O(14) .3155(5) .6798(6) .0581(5) .039(3)
O(21) .1915(8) .0568(7) .0516(5) .056(4)
O(22) .9344(5) .1170(6) .1351(5) .040(3)
O(23) .1390(6) -.0094(5) .2390(4) .037(3)
O(24) .1659(5) .2644(5) .1886(3) .018(2)
O(31) .8683(6) .5912(6) .0321(4) .033(3)
O(32) .8028(6) .4953(6) .2188(4) .031(2)
O(33) .8520(5) .7732(5) .1865(4) .024(2)
O(34) .0671(5) .5895(6) .1794(4) .031(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(12) M(1) O(31) . 3_665 94.9(3) no
O(14) M(1) O(31) . 3_665 96.8(3) no
O(34) M(1) O(31) . 3_665 97.7(2) no
O(24) M(1) O(31) . 3_665 92.5(2) no
O(23) M(1) O(31) 2 3_665 172.0(2) no
O(14) M(1) O(12) . . 93.4(2) no
O(34) M(1) O(12) . . 166.9(2) no
O(24) M(1) O(12) . . 92.9(2) no
O(23) M(1) O(12) 2 . 83.3(3) no
O(34) M(1) O(14) . . 81.7(2) no
O(24) M(1) O(14) . . 168.3(2) no
O(23) M(1) O(14) 2 . 91.1(3) no
O(24) M(1) O(34) . . 90.1(2) no
O(23) M(1) O(34) 2 . 84.7(2) no
O(23) M(1) O(24) 2 . 79.9(2) no
O(13) M(2) O(21) 1_565 3_665 94.3(3) no
O(11) M(2) O(21) . 3_665 92.6(3) no
O(33) M(2) O(21) . 3_665 105.9(3) no
O(22) M(2) O(21) 1_565 3_665 90.4(3) no
O(32) M(2) O(21) 2_655 3_665 175.7(2) no
O(11) M(2) O(13) . 1_565 84.7(3) no
O(33) M(2) O(13) . 1_565 158.9(2) no
O(22) M(2) O(13) 1_565 1_565 88.3(3) no
O(32) M(2) O(13) 2_655 1_565 84.3(2) no
O(33) M(2) O(11) . . 88.4(2) no
O(22) M(2) O(11) 1_565 . 172.6(2) no
O(32) M(2) O(11) 2_655 . 91.4(2) no
O(22) M(2) O(33) 1_565 . 97.3(2) no
O(32) M(2) O(33) 2_655 . 76.0(2) no
O(32) M(2) O(22) 2_655 1_565 85.4(3) no
O(12) P(1) O(11) 3_665 . 113.6(4) no
O(13) P(1) O(11) 3_665 . 112.5(4) no
O(14) P(1) O(11) . . 106.4(3) no
O(13) P(1) O(12) 3_665 3_665 104.4(4) no
O(14) P(1) O(12) . 3_665 112.7(3) no
O(14) P(1) O(13) . 3_665 107.1(3) no
O(22) P(2) O(21) 1_455 . 112.7(4) no
O(23) P(2) O(21) . . 106.5(4) no
O(24) P(2) O(21) . . 110.7(3) no
O(23) P(2) O(22) . 1_455 108.0(4) no
O(24) P(2) O(22) . 1_455 108.7(3) no
O(24) P(2) O(23) . . 110.2(3) no
O(32) P(3) O(31) . . 111.7(3) no
O(33) P(3) O(31) . . 109.9(3) no
O(34) P(3) O(31) 1_655 . 109.8(3) no
O(33) P(3) O(32) . . 110.8(3) no
O(34) P(3) O(32) 1_655 . 107.8(3) no
O(34) P(3) O(33) 1_655 . 106.7(3) no
O(33) Li(1) O(12) 2_645 . 130(3) yes
O(32) Li(1) O(12) . . 140(2) yes
O(23) Li(1) O(12) 2 . 81.0(10) yes
O(32) Li(1) O(33) . 2_645 82.0(10) yes
O(23) Li(1) O(33) 2 2_645 95(2) yes
O(23) Li(1) O(32) 2 . 125(2) yes
O(33) Li(2) O(32) 2_645 . 82.0(9) yes
O(22) Li(2) O(32) . . 130(2) yes
O(13) Li(2) O(32) . . 141(2) yes
O(22) Li(2) O(33) . 2_645 119(2) yes
O(13) Li(2) O(33) . 2_645 92(2) yes
O(13) Li(2) O(22) . . 86.3(8) yes
O(24) Li(3) O(14) 2 . 109.0(10) yes
O(23) Li(3) O(14) 1_565 . 151(2) yes
O(34) Li(3) O(14) . . 84.3(9) yes
O(23) Li(3) O(24) 1_565 2 84.1(7) yes
O(34) Li(3) O(24) . 2 99.5(9) yes
O(34) Li(3) O(23) . 1_565 120(2) yes
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
M(1) O(31) . 3_665 2.030(5) yes
O(31) O(12) 3_665 . 3.014(7) no
M(1) O(12) . . 2.062(5) yes
O(31) O(14) 3_665 . 3.082(8) no
O(12) O(14) . . 3.022(8) no
M(1) O(14) . . 2.091(5) yes
O(31) O(34) 3_665 . 3.108(7) no
O(12) O(34) . . 4.132(7) no
O(14) O(34) . . 2.739(7) no
M(1) O(34) . . 2.097(5) yes
O(31) O(24) 3_665 . 3.017(7) no
O(12) O(24) . . 3.050(7) no
O(14) O(24) . . 4.215(7) no
O(34) O(24) . . 3.002(7) no
M(1) O(24) . . 2.146(4) yes
O(31) O(23) 3_665 2 4.178(7) no
O(12) O(23) . 2 2.804(8) no
O(14) O(23) . 2 3.033(8) no
O(34) O(23) . 2 2.868(7) no
O(24) O(23) . 2 2.764(7) no
M(1) O(23) . 2 2.157(5) yes
M(2) O(21) . 3_665 2.047(6) yes
O(21) O(13) 3_665 1_565 3.010(8) no
M(2) O(13) . 1_565 2.058(5) yes
O(21) O(11) 3_665 . 3.000(8) no
O(13) O(11) 1_565 . 2.803(9) no
M(2) O(11) . . 2.103(5) yes
O(21) O(33) 3_665 . 3.316(9) no
O(13) O(33) 1_565 . 4.096(7) no
O(11) O(33) . . 2.936(7) no
M(2) O(33) . . 2.108(5) yes
O(21) O(22) 3_665 1_565 2.970(9) no
O(13) O(22) 1_565 1_565 2.922(8) no
O(11) O(22) . 1_565 4.230(7) no
O(33) O(22) . 1_565 3.187(7) no
M(2) O(22) . 1_565 2.137(5) yes
O(21) O(32) 3_665 2_655 4.238(8) no
O(13) O(32) 1_565 2_655 2.855(8) no
O(11) O(32) . 2_655 3.075(7) no
O(33) O(32) . 2_655 2.649(7) no
O(22) O(32) 1_565 2_655 2.937(8) no
M(2) O(32) . 2_655 2.193(5) yes
P(1) O(11) . . 1.506(5) yes
O(11) O(12) . 3_665 2.523(8) no
P(1) O(12) . 3_665 1.508(5) yes
O(11) O(13) . 3_665 2.515(8) no
O(12) O(13) 3_665 3_665 2.391(7) no
P(1) O(13) . 3_665 1.518(6) yes
O(11) O(14) . . 2.442(7) no
O(12) O(14) 3_665 . 2.538(7) no
O(13) O(14) 3_665 . 2.462(8) no
P(1) O(14) . . 1.542(5) yes
P(2) O(21) . . 1.505(6) yes
O(21) O(22) . 1_455 2.509(8) no
P(2) O(22) . 1_455 1.509(5) yes
O(21) O(23) . . 2.425(9) no
O(22) O(23) 1_455 . 2.452(7) no
P(2) O(23) . . 1.521(5) yes
O(21) O(24) . . 2.503(7) no
O(22) O(24) 1_455 . 2.476(7) no
O(23) O(24) . . 2.510(7) no
P(2) O(24) . . 1.539(5) yes
P(3) O(31) . . 1.511(5) yes
O(31) O(32) . . 2.517(8) no
P(3) O(32) . . 1.530(5) yes
O(31) O(33) . . 2.496(7) no
O(32) O(33) . . 2.526(7) no
P(3) O(33) . . 1.538(5) yes
O(31) O(34) . 1_655 2.497(7) no
O(32) O(34) . 1_655 2.481(7) no
O(33) O(34) . 1_655 2.471(7) no
P(3) O(34) . 1_655 1.542(5) yes
Li(1) O(12) . . 1.99(3) yes
O(12) O(33) . 2_645 3.626(7) no
Li(1) O(33) . 2_645 2.02(4) yes
O(12) O(32) . . 3.784(5) no
O(33) O(32) 2_645 . 2.649(7) no
Li(1) O(32) . . 2.04(3) yes
O(12) O(23) . 2 2.804(8) no
O(33) O(23) 2_645 2 3.205(7) no
O(32) O(23) . 2 3.858(8) no
Li(1) O(23) . 2 2.31(4) yes
Li(2) O(32) . . 1.97(3) yes
O(32) O(33) . 2_645 2.649(7) no
Li(2) O(33) . 2_645 2.06(3) yes
O(32) O(22) . . 3.681(8) no
O(33) O(22) 2_645 . 3.591(8) no
Li(2) O(22) . . 2.09(3) yes
O(32) O(13) . . 3.918(8) no
O(33) O(13) 2_645 . 3.061(8) no
O(22) O(13) . . 2.922(8) no
Li(2) O(13) . . 2.18(3) yes
Li(3) O(14) . . 1.90(2) yes
O(14) O(24) . 2 3.212(8) no
Li(3) O(24) . 2 2.04(2) yes
O(14) O(23) . 1_565 3.855(8) no
O(24) O(23) 2 1_565 2.764(7) no
Li(3) O(23) . 1_565 2.08(2) yes
O(14) O(34) . . 2.739(7) no
O(24) O(34) 2 . 3.217(7) no
O(23) O(34) 1_565 . 3.674(8) no
Li(3) O(34) . . 2.17(3) yes