#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/90/1519036.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_1519036
loop_
_publ_author_name
'Hannerz, H.'
'Svensson, G.'
'Esmaeilzadeh, S.'
'Grins, J.'
_publ_section_title
;
 Structure and magnetic susceptibility of MnNb3O6
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              567
_journal_page_last               575
_journal_volume                  1
_journal_year                    1999
_chemical_formula_sum            'Mn Nb3 O6'
_chemical_formula_weight         429.67
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1057(5)
_cell_length_b                   10.1420(6)
_cell_length_c                   6.5341(5)
_cell_volume                     470.89(6)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.9688
_exptl_crystal_density_diffrn    6.061
_exptl_crystal_F_000             784
_refine_ls_goodness_of_fit_ref   2.15
_refine_ls_number_parameters     32
_refine_ls_number_reflns         329
_refine_ls_R_factor_gt           0.0148
_refine_ls_wR_factor_gt          0.0145
_cod_data_source_file            SSS-1999-1-567-575.cif
_cod_data_source_block           MnNb3O6
_cod_database_code               1519036
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x,-y,-z
4 -x,y,-z
5 -x,-y,-z
6 x,y,-z
7 -x,y,z
8 x,-y,z
9 1/2+x,1/2+y,1/2+z
10 1/2-x,1/2-y,1/2+z
11 1/2+x,1/2-y,1/2-z
12 1/2-x,1/2+y,1/2-z
13 1/2-x,1/2-y,1/2-z
14 1/2+x,1/2+y,1/2-z
15 1/2-x,1/2+y,1/2+z
16 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb Uani 0.00000 0.50000 0.29980(4) 1.000 0.0017(1) . . . .
Nb2 Nb Uani 0.22391(4) 0.27614(2) 0.50000 1.000 0.0036(1) . . . .
Mn Mn Uani 0.50000 0.50000 0.24520(10) 1.000 0.0136(2) . . . .
O1 O Uani 0.50000 0.6463(3) 0.50000 1.000 0.0068(8) . . . .
O2 O Uani 0.50000 0.6521(3) 0.00000 1.000 0.0077(8) . . . .
O3 O Uani 0.8057(2) 0.36580(10) 0.2232(2) 1.000 0.0063(4) . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 ' 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'
O O 0.0106 0.0060 ' 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Nb1 O3 151.05(5) 1_455 . 2_665 yes
Nb1 Nb1 O3 104.48(4) 3_566 . 1_455 yes
O3 Nb1 O3 87.19(5) 1_455 . 7_655 yes
O3 Nb1 O3 85.65(5) 1_455 . 8_465 yes
Nb1 Nb1 O3 104.48(4) 3_566 . 2_665 yes
O3 Nb1 O3 85.65(5) 2_665 . 7_655 yes
O3 Nb1 O3 87.19(5) 2_665 . 8_465 yes
Nb1 Nb1 O3 104.48(4) 3_566 . 7_655 yes
Nb1 Nb1 O3 104.48(4) 3_566 . 8_465 yes
O3 Nb1 O3 151.05(5) 7_655 . 8_465 yes
O1 Nb2 O3 85.97(5) 2_665 . 4_656 yes
O1 Nb2 O3 85.97(5) 2_665 . 7_655 yes
O1 Nb2 O2 163.52(10) 2_665 . 9_445 yes
O1 Nb2 O3 89.90(7) 2_665 . 11_455 yes
O3 Nb2 O3 125.41(5) 4_656 . 7_655 yes
O2 Nb2 O3 101.30(5) 9_445 . 4_656 yes
O3 Nb2 O3 159.82(5) 4_656 . 11_455 yes
O2 Nb2 O3 101.30(5) 9_445 . 7_655 yes
O3 Nb2 O3 73.84(5) 7_655 . 11_455 yes
O2 Nb2 O3 78.16(6) 9_445 . 11_455 yes
O1 Mn O2 94.38(8) . . . yes
O1 Mn O3 113.24(4) . . . yes
O1 Mn O1 83.42(9) . . 2_665 yes
O1 Mn O2 177.79(8) . . 2_665 yes
O1 Mn O3 71.89(4) . . 2_665 yes
O1 Mn O3 113.24(4) . . 7_655 yes
O1 Mn O3 71.89(4) . . 8_565 yes
O2 Mn O3 109.11(4) . . . yes
O1 Mn O2 177.79(8) 2_665 . . yes
O2 Mn O2 87.83(8) . . 2_665 yes
O2 Mn O3 65.92(4) . . 2_665 yes
O2 Mn O3 109.11(4) . . 7_655 yes
O2 Mn O3 65.92(4) . . 8_565 yes
O1 Mn O3 71.89(4) 2_665 . . yes
O2 Mn O3 65.92(4) 2_665 . . yes
O3 Mn O3 173.58(5) . . 2_665 yes
O3 Mn O3 115.57(4) . . 7_655 yes
O3 Mn O3 64.03(4) . . 8_565 yes
O1 Mn O2 94.38(8) 2_665 . 2_665 yes
O1 Mn O3 113.24(4) 2_665 . 2_665 yes
O1 Mn O3 71.89(4) 2_665 . 7_655 yes
O1 Mn O3 113.24(4) 2_665 . 8_565 yes
O2 Mn O3 109.11(4) 2_665 . 2_665 yes
O2 Mn O3 65.92(4) 2_665 . 7_655 yes
O2 Mn O3 109.11(4) 2_665 . 8_565 yes
O3 Mn O3 64.03(4) 2_665 . 7_655 yes
O3 Mn O3 115.57(4) 2_665 . 8_565 yes
O3 Mn O3 173.58(5) 7_655 . 8_565 yes
Nb2 O1 Mn 104.34(3) 2_665 . . yes
Nb2 O1 Mn 104.34(3) 3_566 . . yes
Mn O1 Mn 96.58(12) . . 3_566 yes
Nb2 O1 Nb2 136.30(15) 2_665 . 3_566 yes
Nb2 O1 Mn 104.34(3) 2_665 . 3_566 yes
Nb2 O1 Mn 104.34(3) 3_566 . 3_566 yes
Mn O2 Mn 92.17(11) . . 3_565 yes
Nb2 O2 Mn 115.48(1) 9_554 . . yes
Nb2 O2 Mn 115.48(1) 12_555 . . yes
Nb2 O2 Mn 115.48(1) 9_554 . 3_565 yes
Nb2 O2 Mn 115.48(1) 12_555 . 3_565 yes
Nb2 O2 Nb2 103.33(14) 9_554 . 12_555 yes
Nb1 O3 Mn 102.07(4) 1_655 . . yes
Nb2 O3 Mn 95.72(5) 4_656 . . yes
Nb2 O3 Mn 99.54(5) 11_555 . . yes
Nb1 O3 Nb2 98.79(6) 1_655 . 4_656 yes
Nb1 O3 Nb2 144.95(7) 1_655 . 11_555 yes
Nb2 O3 Nb2 106.16(5) 4_656 . 11_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 O3 2.0023(13) . 1_455 yes
Nb1 O3 2.0023(13) . 2_665 yes
Nb1 Nb1 2.6163(4) . 3_566 yes
Nb1 O3 2.0023(13) . 7_655 yes
Nb1 O3 2.0023(13) . 8_465 yes
Nb2 O1 2.1136(12) . 2_665 yes
Nb2 O3 2.0353(13) . 4_656 yes
Nb2 O3 2.0353(13) . 7_655 yes
Nb2 O2 2.0283(19) . 9_445 yes
Nb2 O3 2.1300(12) . 11_455 yes
Mn O1 2.230(2) . . yes
Mn O2 2.224(2) . . yes
Mn O3 2.5674(13) . . yes
Mn O1 2.230(2) . 2_665 yes
Mn O2 2.224(2) . 2_665 yes
Mn O3 2.5674(13) . 2_665 yes
Mn O3 2.5674(13) . 7_655 yes
Mn O3 2.5674(13) . 8_565 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Mn O3 Nb1 169.56(5) . . 7_655 . no
O3 Mn O3 Nb2 69.28(6) . . 7_655 . no
