#------------------------------------------------------------------------------
#$Date: 2017-02-14 02:33:09 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192035 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/52/4345203.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_4345203
loop_
_publ_author_name
'Schildhammer, Daniel'
'Fuhrmann, Gerda'
'Petschnig, Lucas L.'
'Wurst, Klaus'
'Vitzthum, Daniela'
'Seibald, Markus'
'Schottenberger, Herwig'
'Huppertz, Hubert'
_publ_section_title
;
 Structural Redetermination and Photoluminescence Properties of the
 Niobium Oxyphosphate (NbO)2P4O13
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02891
_journal_year                    2017
_chemical_formula_moiety         'Nb2 O15 P4'
_chemical_formula_sum            'Nb2 O15 P4'
_chemical_formula_weight         549.6989
_chemical_name_common            'Niobium oxo phosphate'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                98.5480(10)
_cell_angle_beta                 95.5720(10)
_cell_angle_gamma                102.9210(10)
_cell_formula_units_Z            6
_cell_length_a                   10.6642(4)
_cell_length_b                   10.8309(4)
_cell_length_c                   15.6046(5)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      70.03
_cell_measurement_theta_min      5.059
_cell_volume                     1721.27(11)
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_molecular_graphics
'DIAMOND Version 3.2i(Brandenburg & Putz, 2012'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013'
_computing_structure_solution    SHELXTL-2013/1
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            79602
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_min         2.167
_diffrn_source                   'Incoatec Microfocus'
_exptl_absorpt_coefficient_mu    2.645
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker DIFABS-2014/5'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.182
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.388
_refine_diff_density_min         -2.015
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0416P)²+3.3814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8558
_reflns_number_total             12461
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02891_si_001.cif
_cod_data_source_block           DS753
_cod_database_code               4345203
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_occupancy
Nb1 Nb 1.05433(3) 0.63989(3) 0.64933(2) 0.00684(7) Uani 1 1 d .
Nb2 Nb 0.27314(3) 0.35793(3) 0.02788(2) 0.00716(7) Uani 1 1 d .
Nb3 Nb 0.60817(3) 0.84610(3) 0.67890(2) 0.00795(7) Uani 1 1 d .
Nb4 Nb 0.60661(3) 0.34095(3) 0.68380(2) 0.00810(7) Uani 1 1 d .
Nb5 Nb 0.95761(3) 0.85157(3) 0.34036(2) 0.00682(7) Uani 1 1 d .
Nb6 Nb 0.70725(3) 0.13383(3) -0.01416(2) 0.00722(7) Uani 1 1 d .
P1 P 0.73090(9) 0.59944(9) 0.58451(6) 0.00655(18) Uani 1 1 d .
P2 P 0.19508(9) 0.10264(9) 0.12734(6) 0.00580(17) Uani 1 1 d .
P3 P 0.60432(9) 0.39247(9) 0.07761(6) 0.00639(18) Uani 1 1 d .
P4 P 1.02380(9) 0.63017(9) 0.06082(6) 0.00688(18) Uani 1 1 d .
P5 P 1.13986(9) 0.89407(9) 0.54264(6) 0.00584(17) Uani 1 1 d .
P6 P 0.65468(10) 0.39650(10) 0.26654(6) 0.00906(19) Uani 1 1 d .
P7 P 1.39847(10) 0.87959(10) 0.51269(6) 0.00895(19) Uani 1 1 d .
P8 P 1.06692(10) 0.59810(10) 0.24907(6) 0.00838(19) Uani 1 1 d .
P9 P 0.68984(10) 0.63822(10) 0.40454(6) 0.00760(18) Uani 1 1 d .
P10 P -0.08100(10) 0.11261(10) 0.15691(6) 0.00804(18) Uani 1 1 d .
P11 P -0.26059(10) -0.14215(10) 0.17174(6) 0.00766(18) Uani 1 1 d .
P12 P -0.51299(10) -0.08994(9) 0.20773(6) 0.00742(18) Uani 1 1 d .
O1 O 0.8750(3) 0.6539(3) 0.60343(19) 0.0142(6) Uani 1 1 d .
O2 O 1.4513(3) 0.8253(3) 0.58750(18) 0.0147(6) Uani 1 1 d .
O3 O 1.1251(3) 0.7706(3) 0.5775(2) 0.0189(7) Uani 1 1 d .
O4 O 1.0314(3) 0.4605(3) 0.26319(18) 0.0143(6) Uani 1 1 d .
O5 O 1.2108(3) 0.6550(3) 0.26313(18) 0.0134(6) Uani 1 1 d .
O6 O 1.0801(3) 0.8715(3) 0.44903(19) 0.0192(7) Uani 1 1 d .
O7 O 1.2916(3) 0.9486(3) 0.54594(18) 0.0117(6) Uani 1 1 d .
O8 O 0.2392(3) 0.1831(3) 0.0607(2) 0.0186(7) Uani 1 1 d .
O9 O -0.5869(3) -0.1499(3) 0.11913(18) 0.0149(6) Uani 1 1 d .
O10 O -0.1469(3) 0.1669(3) 0.08738(19) 0.0178(6) Uani 1 1 d .
O11 O 0.5648(3) 0.6803(3) 0.39593(19) 0.0140(6) Uani 1 1 d .
O12 O -0.2053(3) -0.1841(3) 0.25136(19) 0.0160(6) Uani 1 1 d .
O13 O 0.7674(3) 0.3367(3) 0.2819(2) 0.0160(6) Uani 1 1 d .
O14 O 0.9099(3) 0.6863(3) 0.0422(2) 0.0162(6) Uani 1 1 d .
O15 O 0.9915(3) 0.6783(3) 0.3002(2) 0.0233(7) Uani 1 1 d .
O16 O 0.6890(3) 0.5587(3) 0.48202(17) 0.0126(6) Uani 1 1 d .
O17 O -0.3619(3) -0.0641(3) 0.2017(2) 0.0156(6) Uani 1 1 d .
O18 O 0.2625(3) 0.1596(3) 0.21824(18) 0.0164(6) Uani 1 1 d .
O19 O 0.2028(3) -0.0348(3) 0.0994(2) 0.0184(7) Uani 1 1 d .
O20 O -0.1523(3) -0.0355(3) 0.14602(19) 0.0166(6) Uani 1 1 d .
O21 O 0.8093(3) 0.7420(3) 0.41508(19) 0.0166(6) Uani 1 1 d .
O22 O 1.0981(3) 0.9953(3) 0.5999(2) 0.0238(7) Uani 1 1 d .
O23 O -0.3147(3) -0.2455(3) 0.09649(18) 0.0172(6) Uani 1 1 d .
O24 O -0.5282(3) 0.0454(3) 0.2359(2) 0.0195(7) Uani 1 1 d .
O25 O 1.3524(3) 0.7890(3) 0.43092(19) 0.0224(7) Uani 1 1 d .
O26 O -0.0635(3) 0.1815(3) 0.24646(19) 0.0197(7) Uani 1 1 d .
O27 O 0.6625(3) 0.4445(3) 0.17648(18) 0.0146(6) Uani 1 1 d .
O28 O -0.5389(3) -0.1716(3) 0.2758(2) 0.0217(7) Uani 1 1 d .
O29 O 0.6883(3) 0.4781(3) 0.6185(2) 0.0275(8) Uani 1 1 d .
O30 O 0.6309(3) 0.2605(3) 0.0555(2) 0.0184(7) Uani 1 1 d .
O31 O 0.4622(3) 0.3834(3) 0.06786(19) 0.0189(7) Uani 1 1 d .
O32 O 1.0667(3) 0.5094(3) 0.58097(19) 0.0196(7) Uani 1 1 d .
O33 O 0.5275(3) 0.3180(3) 0.2740(2) 0.0248(8) Uani 1 1 d .
O34 O 0.0478(3) 0.0965(3) 0.1239(2) 0.0220(7) Uani 1 1 d .
O35 O 0.6794(3) 0.4867(3) 0.0293(2) 0.0197(7) Uani 1 1 d .
O36 O 1.0531(3) 0.9309(3) 0.2764(2) 0.0193(7) Uani 1 1 d .
O37 O 0.6889(3) 0.5347(3) 0.32462(19) 0.0205(7) Uani 1 1 d .
O38 O 0.6579(3) 0.6981(3) 0.6126(2) 0.0293(8) Uani 1 1 d .
O39 O 1.1531(3) 0.7074(3) 0.0562(2) 0.0254(8) Uani 1 1 d .
O40 O 0.2237(3) 0.4311(3) 0.1176(2) 0.0242(7) Uani 1 1 d .
O41 O 0.6245(3) -0.0020(3) 0.0158(2) 0.0235(7) Uani 1 1 d .
O42 O 0.6976(3) 0.9641(4) 0.6373(2) 0.0331(9) Uani 1 1 d .
O43 O 0.5613(3) 0.4313(4) 0.7656(2) 0.0304(9) Uani 1 1 d .
O44 O 1.497(3) 0.986(2) 0.4886(12) 0.016(2) Uani 0.5 1 d P
O45 O 0.9876(11) 0.4861(10) 0.0138(5) 0.0185(17) Uani 0.5 1 d P
O46 O 1.0125(3) 0.5874(4) 0.1506(2) 0.0379(11) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O32 Nb1 O3 97.33(14) . .
O32 Nb1 O1 100.63(14) . .
O3 Nb1 O1 87.52(12) . .
O32 Nb1 O4 94.95(13) . 2_766
O3 Nb1 O4 167.28(12) . 2_766
O1 Nb1 O4 86.99(12) . 2_766
O32 Nb1 O13 93.53(14) . 2_766
O3 Nb1 O13 91.54(13) . 2_766
O1 Nb1 O13 165.81(12) . 2_766
O4 Nb1 O13 90.98(12) 2_766 2_766
O32 Nb1 O26 172.31(14) . 2_666
O3 Nb1 O26 83.74(12) . 2_666
O1 Nb1 O26 87.01(12) . 2_666
O4 Nb1 O26 84.52(11) 2_766 2_666
O13 Nb1 O26 78.82(12) 2_766 2_666
O40 Nb2 O31 101.40(15) . .
O40 Nb2 O8 95.80(15) . .
O31 Nb2 O8 89.72(13) . .
O40 Nb2 O35 97.31(15) . 2_665
O31 Nb2 O35 87.66(13) . 2_665
O8 Nb2 O35 166.89(13) . 2_665
O40 Nb2 O14 92.53(14) . 2_665
O31 Nb2 O14 165.99(12) . 2_665
O8 Nb2 O14 90.36(12) . 2_665
O35 Nb2 O14 89.10(13) 2_665 2_665
O40 Nb2 O23 173.18(14) . 2
O31 Nb2 O23 84.76(12) . 2
O8 Nb2 O23 81.19(12) . 2
O35 Nb2 O23 85.78(12) 2_665 2
O14 Nb2 O23 81.41(11) 2_665 2
O42 Nb3 O38 98.86(18) . .
O42 Nb3 O24 98.50(17) . 2_566
O38 Nb3 O24 162.58(15) . 2_566
O42 Nb3 O18 99.47(15) . 2_666
O38 Nb3 O18 88.57(13) . 2_666
O24 Nb3 O18 87.24(13) 2_566 2_666
O42 Nb3 O2 92.64(14) . 1_455
O38 Nb3 O2 91.33(13) . 1_455
O24 Nb3 O2 89.23(13) 2_566 1_455
O18 Nb3 O2 167.76(12) 2_666 1_455
O42 Nb3 O33 175.22(15) . 2_666
O38 Nb3 O33 80.70(15) . 2_666
O24 Nb3 O33 82.11(13) 2_566 2_666
O18 Nb3 O33 85.29(12) 2_666 2_666
O2 Nb3 O33 82.62(12) 1_455 2_666
O43 Nb4 O29 100.10(18) . .
O43 Nb4 O5 100.13(15) . 2_766
O29 Nb4 O5 87.07(13) . 2_766
O43 Nb4 O28 95.17(17) . 2_556
O29 Nb4 O28 164.74(15) . 2_556
O5 Nb4 O28 89.97(12) 2_766 2_556
O43 Nb4 O11 92.69(15) . 2_666
O29 Nb4 O11 87.92(12) . 2_666
O5 Nb4 O11 166.88(11) 2_766 2_666
O28 Nb4 O11 91.69(12) 2_556 2_666
O43 Nb4 O25 174.56(15) . 2_766
O29 Nb4 O25 82.11(14) . 2_766
O5 Nb4 O25 84.92(12) 2_766 2_766
O28 Nb4 O25 82.72(13) 2_556 2_766
O11 Nb4 O25 82.39(11) 2_666 2_766
O36 Nb5 O6 102.09(14) . .
O36 Nb5 O15 96.16(14) . .
O6 Nb5 O15 89.31(14) . .
O36 Nb5 O22 96.69(15) . 2_776
O6 Nb5 O22 86.60(14) . 2_776
O15 Nb5 O22 167.07(13) . 2_776
O36 Nb5 O12 93.42(13) . 1_665
O6 Nb5 O12 164.00(12) . 1_665
O15 Nb5 O12 92.93(13) . 1_665
O22 Nb5 O12 87.74(13) 2_776 1_665
O36 Nb5 O21 173.58(13) . .
O6 Nb5 O21 84.29(11) . .
O15 Nb5 O21 84.56(12) . .
O22 Nb5 O21 82.84(12) 2_776 .
O12 Nb5 O21 80.17(11) 1_665 .
O41 Nb6 O30 98.82(14) . .
O41 Nb6 O9 102.22(15) . 2
O30 Nb6 O9 86.60(12) . 2
O41 Nb6 O19 92.66(14) . 2_655
O30 Nb6 O19 168.01(12) . 2_655
O9 Nb6 O19 87.57(12) 2 2_655
O41 Nb6 O10 93.16(14) . 1_655
O30 Nb6 O10 88.36(13) . 1_655
O9 Nb6 O10 164.38(12) 2 1_655
O19 Nb6 O10 94.52(13) 2_655 1_655
O41 Nb6 O39 168.85(14) . 2_765
O30 Nb6 O39 90.82(13) . 2_765
O9 Nb6 O39 83.83(12) 2 2_765
O19 Nb6 O39 78.13(13) 2_655 2_765
O10 Nb6 O39 81.47(12) 1_655 2_765
O29 P1 O38 113.3(2) . .
O29 P1 O1 112.71(18) . .
O38 P1 O1 111.68(19) . .
O29 P1 O16 103.94(18) . .
O38 P1 O16 105.00(18) . .
O1 P1 O16 109.57(16) . .
O8 P2 O18 113.16(18) . .
O8 P2 O19 110.97(17) . .
O18 P2 O19 112.75(18) . .
O8 P2 O34 104.63(18) . .
O18 P2 O34 109.58(17) . .
O19 P2 O34 105.10(18) . .
O31 P3 O35 114.50(18) . .
O31 P3 O30 110.74(18) . .
O35 P3 O30 111.83(18) . .
O31 P3 O27 108.78(17) . .
O35 P3 O27 104.26(17) . .
O30 P3 O27 106.14(17) . .
O39 P4 O14 118.21(18) . .
O39 P4 O46 112.3(2) . .
O14 P4 O46 105.93(19) . .
O39 P4 O45 101.1(4) . 2_765
O14 P4 O45 107.3(5) . 2_765
O46 P4 O45 111.8(3) . 2_765
O39 P4 O45 117.7(4) . .
O14 P4 O45 108.2(5) . .
O46 P4 O45 90.5(3) . .
O45 P4 O45 22.5(4) 2_765 .
O22 P5 O6 113.75(19) . .
O22 P5 O3 113.23(19) . .
O6 P5 O3 111.55(19) . .
O22 P5 O7 104.54(17) . .
O6 P5 O7 107.52(16) . .
O3 P5 O7 105.46(16) . .
O33 P6 O13 116.02(19) . .
O33 P6 O37 114.0(2) . .
O13 P6 O37 108.28(18) . .
O33 P6 O27 113.60(18) . .
O13 P6 O27 107.06(17) . .
O37 P6 O27 95.81(17) . .
O44 P7 O25 104.2(5) . .
O44 P7 O2 112.5(11) . .
O25 P7 O2 115.65(18) . .
O44 P7 O7 103.6(10) . .
O25 P7 O7 113.02(18) . .
O2 P7 O7 107.22(17) . .
O44 P7 O44 14.8(10) . 2_876
O25 P7 O44 118.7(6) . 2_876
O2 P7 O44 105.9(10) . 2_876
O7 P7 O44 93.8(9) . 2_876
O5 P8 O15 113.84(18) . .
O5 P8 O4 113.00(17) . .
O15 P8 O4 110.98(17) . .
O5 P8 O46 109.72(17) . .
O15 P8 O46 105.5(2) . .
O4 P8 O46 103.0(2) . .
O21 P9 O11 115.49(18) . .
O21 P9 O37 109.63(18) . .
O11 P9 O37 109.17(18) . .
O21 P9 O16 111.66(17) . .
O11 P9 O16 108.14(16) . .
O37 P9 O16 101.86(17) . .
O26 P10 O10 117.35(18) . .
O26 P10 O34 113.48(19) . .
O10 P10 O34 104.74(18) . .
O26 P10 O20 113.52(17) . .
O10 P10 O20 107.41(17) . .
O34 P10 O20 98.32(18) . .
O23 P11 O12 115.24(18) . .
O23 P11 O20 110.50(17) . .
O12 P11 O20 108.21(16) . .
O23 P11 O17 113.01(17) . .
O12 P11 O17 106.77(17) . .
O20 P11 O17 102.20(16) . .
O28 P12 O9 114.01(18) . .
O28 P12 O24 112.73(19) . .
O9 P12 O24 111.76(18) . .
O28 P12 O17 106.75(18) . .
O9 P12 O17 109.17(17) . .
O24 P12 O17 101.48(17) . .
P1 O1 Nb1 150.60(18) . .
P7 O2 Nb3 144.36(18) . 1_655
P5 O3 Nb1 156.3(2) . .
P8 O4 Nb1 138.11(18) . 2_766
P8 O5 Nb4 151.24(18) . 2_766
P5 O6 Nb5 163.7(2) . .
P5 O7 P7 130.27(19) . .
P2 O8 Nb2 146.7(2) . .
P12 O9 Nb6 148.1(2) . 2
P10 O10 Nb6 146.86(19) . 1_455
P9 O11 Nb4 144.39(19) . 2_666
P11 O12 Nb5 142.73(18) . 1_445
P6 O13 Nb1 145.2(2) . 2_766
P4 O14 Nb2 141.86(19) . 2_665
P8 O15 Nb5 149.2(2) . .
P1 O16 P9 132.91(19) . .
P11 O17 P12 138.5(2) . .
P2 O18 Nb3 149.1(2) . 2_666
P2 O19 Nb6 138.11(19) . 2_655
P11 O20 P10 148.6(2) . .
P9 O21 Nb5 143.55(18) . .
P5 O22 Nb5 170.0(2) . 2_776
P11 O23 Nb2 145.53(19) . 2
P12 O24 Nb3 143.4(2) . 2_566
P7 O25 Nb4 149.8(2) . 2_766
P10 O26 Nb1 153.44(19) . 2_666
P3 O27 P6 137.8(2) . .
P12 O28 Nb4 153.3(2) . 2_556
P1 O29 Nb4 165.3(3) . .
P3 O30 Nb6 152.4(2) . .
P3 O31 Nb2 167.7(2) . .
P6 O33 Nb3 153.4(2) . 2_666
P10 O34 P2 158.4(2) . .
P3 O35 Nb2 159.4(2) . 2_665
P9 O37 P6 157.1(2) . .
P1 O38 Nb3 162.1(2) . .
P4 O39 Nb6 154.1(2) . 2_765
O44 O44 P7 100(8) 2_876 .
O44 O44 P7 65(7) 2_876 2_876
P7 O44 P7 165.2(10) . 2_876
O45 O45 P4 80(2) 2_765 2_765
O45 O45 P4 78(2) 2_765 .
P4 O45 P4 157.5(4) 2_765 .
P4 O46 P8 150.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 O32 1.678(3) .
Nb1 O3 1.997(3) .
Nb1 O1 2.022(3) .
Nb1 O4 2.030(3) 2_766
Nb1 O13 2.034(3) 2_766
Nb1 O26 2.312(3) 2_666
Nb2 O40 1.694(3) .
Nb2 O31 1.997(3) .
Nb2 O8 1.999(3) .
Nb2 O35 2.009(3) 2_665
Nb2 O14 2.061(3) 2_665
Nb2 O23 2.270(3) 2
Nb3 O42 1.669(3) .
Nb3 O38 1.978(3) .
Nb3 O24 2.019(3) 2_566
Nb3 O18 2.029(3) 2_666
Nb3 O2 2.038(3) 1_455
Nb3 O33 2.289(3) 2_666
Nb4 O43 1.667(3) .
Nb4 O29 2.011(3) .
Nb4 O5 2.029(3) 2_766
Nb4 O28 2.031(3) 2_556
Nb4 O11 2.056(3) 2_666
Nb4 O25 2.248(3) 2_766
Nb5 O36 1.683(3) .
Nb5 O6 1.991(3) .
Nb5 O15 2.011(3) .
Nb5 O22 2.015(3) 2_776
Nb5 O12 2.041(3) 1_665
Nb5 O21 2.280(3) .
Nb6 O41 1.692(3) .
Nb6 O30 1.989(3) .
Nb6 O9 2.034(3) 2
Nb6 O19 2.031(3) 2_655
Nb6 O10 2.040(3) 1_655
Nb6 O39 2.233(3) 2_765
P1 O29 1.484(3) .
P1 O38 1.496(3) .
P1 O1 1.500(3) .
P1 O16 1.586(3) .
P2 O8 1.497(3) .
P2 O18 1.501(3) .
P2 O19 1.510(3) .
P2 O34 1.553(3) .
P3 O31 1.488(3) .
P3 O35 1.494(3) .
P3 O30 1.515(3) .
P3 O27 1.575(3) .
P4 O39 1.458(3) .
P4 O14 1.498(3) .
P4 O46 1.547(3) .
P4 O45 1.557(11) 2_765
P4 O45 1.568(11) .
P5 O22 1.485(3) .
P5 O6 1.498(3) .
P5 O3 1.499(3) .
P5 O7 1.587(3) .
P6 O33 1.456(3) .
P6 O13 1.503(3) .
P6 O37 1.575(3) .
P6 O27 1.572(3) .
P7 O44 1.50(3) .
P7 O25 1.457(3) .
P7 O2 1.500(3) .
P7 O7 1.583(3) .
P7 O44 1.62(3) 2_876
P8 O5 1.502(3) .
P8 O15 1.507(3) .
P8 O4 1.508(3) .
P8 O46 1.567(3) .
P9 O21 1.475(3) .
P9 O11 1.503(3) .
P9 O37 1.546(3) .
P9 O16 1.585(3) .
P10 O26 1.457(3) .
P10 O10 1.498(3) .
P10 O34 1.549(3) .
P10 O20 1.591(3) .
P11 O23 1.468(3) .
P11 O12 1.498(3) .
P11 O20 1.568(3) .
P11 O17 1.577(3) .
P12 O28 1.488(3) .
P12 O9 1.499(3) .
P12 O24 1.516(3) .
P12 O17 1.587(3) .
O2 Nb3 2.038(3) 1_655
O4 Nb1 2.030(3) 2_766
O5 Nb4 2.029(3) 2_766
O9 Nb6 2.034(3) 2
O10 Nb6 2.040(3) 1_455
O11 Nb4 2.056(3) 2_666
O12 Nb5 2.041(3) 1_445
O13 Nb1 2.034(3) 2_766
O14 Nb2 2.061(3) 2_665
O18 Nb3 2.029(3) 2_666
O19 Nb6 2.031(3) 2_655
O22 Nb5 2.015(3) 2_776
O23 Nb2 2.270(3) 2
O24 Nb3 2.019(3) 2_566
O25 Nb4 2.248(3) 2_766
O26 Nb1 2.312(3) 2_666
O28 Nb4 2.031(3) 2_556
O33 Nb3 2.289(3) 2_666
O35 Nb2 2.009(3) 2_665
O39 Nb6 2.233(3) 2_765
O44 O44 0.42(2) 2_876
O44 P7 1.62(3) 2_876
O45 O45 0.610(11) 2_765
O45 P4 1.557(11) 2_765
