#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:44:59 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1120 $
#$URL: svn://crystallography.net/testcod/cif/2/00/00/2000022.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_2000022
loop_
_publ_author_name
'Strange, Nicholas A.'
'Bell, Robert T.'
'Park, James Eujin'
'Stone, Kevin H.'
'Coker, Eric N.'
'Ginley, David S.'
_publ_section_title
;
 Formation of Ba3Nb0.75Mn2.25O9-6H during thermochemical reduction of
 Ba4NbMn3O12-12R
;
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              469
_journal_page_last               473
_journal_paper_doi               10.1107/S2056989023003213
_journal_volume                  79
_journal_year                    2023
_chemical_formula_sum            'Ba0.999 Mn0.333 Nb0.666 O2.997'
_chemical_formula_weight         265.5748
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.2300(5)
_cell_length_b                   8.2300(5)
_cell_length_c                   8.2300(5)
_cell_measurement_reflns_used    665
_cell_measurement_temperature    300
_cell_measurement_theta_max      42
_cell_measurement_theta_min      4.25
_cell_volume                     557.44(6)
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 52
_diffrn_measurement_device_type  'SSRL beam line 2-1'
_diffrn_radiation_wavelength     0.729276500
_exptl_absorpt_coefficient_mu    19.181
_exptl_crystal_density_diffrn    6.3288(12)
_pd_block_diffractogram_id       Bell_BNM_scan1
_pd_block_id                     barium_niobiumV_manganeseII_oxide
_pd_phase_name                   (Ba3MnNb2O9)0.333
_cod_data_source_file            wm5677sup3.txt
_cod_data_source_block           barium_niobiumV_manganeseII_oxide
_cod_original_cell_volume        557.45(11)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_original_formula_sum        (Ba3MnNb2O9)0.333
_cod_database_code               2000022
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z '
2 '-x, -y, z '
3 '-x, -z, -y '
4 '-x, -z, y '
5 '-x, z, -y '
6 '-x, z, y '
7 '-x, y, -z '
8 '-x, y, z '
9 '-y, -x, -z '
10 '-y, -x, z '
11 '-y, -z, -x '
12 '-y, -z, x '
13 '-y, z, -x '
14 '-y, z, x '
15 '-y, x, -z '
16 '-y, x, z '
17 '-z, -x, -y '
18 '-z, -x, y '
19 '-z, -y, -x '
20 '-z, -y, x '
21 '-z, y, -x '
22 '-z, y, x '
23 '-z, x, -y '
24 '-z, x, y '
25 'z, -x, -y '
26 'z, -x, y '
27 'z, -y, -x '
28 'z, -y, x '
29 'z, y, -x '
30 'z, y, x '
31 'z, x, -y '
32 'z, x, y '
33 'y, -x, -z '
34 'y, -x, z '
35 'y, -z, -x '
36 'y, -z, x '
37 'y, z, -x '
38 'y, z, x '
39 'y, x, -z '
40 'y, x, z '
41 'x, -y, -z '
42 'x, -y, z '
43 'x, -z, -y '
44 'x, -z, y '
45 'x, z, -y '
46 'x, z, y '
47 'x, y, -z '
48 '-x, -y, -z '
49 'x+1/2, y+1/2, z '
50 '-x+1/2, -y+1/2, z '
51 '-x+1/2, -z+1/2, -y '
52 '-x+1/2, -z+1/2, y '
53 '-x+1/2, z+1/2, -y '
54 '-x+1/2, z+1/2, y '
55 '-x+1/2, y+1/2, -z '
56 '-x+1/2, y+1/2, z '
57 '-y+1/2, -x+1/2, -z '
58 '-y+1/2, -x+1/2, z '
59 '-y+1/2, -z+1/2, -x '
60 '-y+1/2, -z+1/2, x '
61 '-y+1/2, z+1/2, -x '
62 '-y+1/2, z+1/2, x '
63 '-y+1/2, x+1/2, -z '
64 '-y+1/2, x+1/2, z '
65 '-z+1/2, -x+1/2, -y '
66 '-z+1/2, -x+1/2, y '
67 '-z+1/2, -y+1/2, -x '
68 '-z+1/2, -y+1/2, x '
69 '-z+1/2, y+1/2, -x '
70 '-z+1/2, y+1/2, x '
71 '-z+1/2, x+1/2, -y '
72 '-z+1/2, x+1/2, y '
73 'z+1/2, -x+1/2, -y '
74 'z+1/2, -x+1/2, y '
75 'z+1/2, -y+1/2, -x '
76 'z+1/2, -y+1/2, x '
77 'z+1/2, y+1/2, -x '
78 'z+1/2, y+1/2, x '
79 'z+1/2, x+1/2, -y '
80 'z+1/2, x+1/2, y '
81 'y+1/2, -x+1/2, -z '
82 'y+1/2, -x+1/2, z '
83 'y+1/2, -z+1/2, -x '
84 'y+1/2, -z+1/2, x '
85 'y+1/2, z+1/2, -x '
86 'y+1/2, z+1/2, x '
87 'y+1/2, x+1/2, -z '
88 'y+1/2, x+1/2, z '
89 'x+1/2, -y+1/2, -z '
90 'x+1/2, -y+1/2, z '
91 'x+1/2, -z+1/2, -y '
92 'x+1/2, -z+1/2, y '
93 'x+1/2, z+1/2, -y '
94 'x+1/2, z+1/2, y '
95 'x+1/2, y+1/2, -z '
96 '-x+1/2, -y+1/2, -z '
97 'x+1/2, y, z+1/2 '
98 '-x+1/2, -y, z+1/2 '
99 '-x+1/2, -z, -y+1/2 '
100 '-x+1/2, -z, y+1/2 '
101 '-x+1/2, z, -y+1/2 '
102 '-x+1/2, z, y+1/2 '
103 '-x+1/2, y, -z+1/2 '
104 '-x+1/2, y, z+1/2 '
105 '-y+1/2, -x, -z+1/2 '
106 '-y+1/2, -x, z+1/2 '
107 '-y+1/2, -z, -x+1/2 '
108 '-y+1/2, -z, x+1/2 '
109 '-y+1/2, z, -x+1/2 '
110 '-y+1/2, z, x+1/2 '
111 '-y+1/2, x, -z+1/2 '
112 '-y+1/2, x, z+1/2 '
113 '-z+1/2, -x, -y+1/2 '
114 '-z+1/2, -x, y+1/2 '
115 '-z+1/2, -y, -x+1/2 '
116 '-z+1/2, -y, x+1/2 '
117 '-z+1/2, y, -x+1/2 '
118 '-z+1/2, y, x+1/2 '
119 '-z+1/2, x, -y+1/2 '
120 '-z+1/2, x, y+1/2 '
121 'z+1/2, -x, -y+1/2 '
122 'z+1/2, -x, y+1/2 '
123 'z+1/2, -y, -x+1/2 '
124 'z+1/2, -y, x+1/2 '
125 'z+1/2, y, -x+1/2 '
126 'z+1/2, y, x+1/2 '
127 'z+1/2, x, -y+1/2 '
128 'z+1/2, x, y+1/2 '
129 'y+1/2, -x, -z+1/2 '
130 'y+1/2, -x, z+1/2 '
131 'y+1/2, -z, -x+1/2 '
132 'y+1/2, -z, x+1/2 '
133 'y+1/2, z, -x+1/2 '
134 'y+1/2, z, x+1/2 '
135 'y+1/2, x, -z+1/2 '
136 'y+1/2, x, z+1/2 '
137 'x+1/2, -y, -z+1/2 '
138 'x+1/2, -y, z+1/2 '
139 'x+1/2, -z, -y+1/2 '
140 'x+1/2, -z, y+1/2 '
141 'x+1/2, z, -y+1/2 '
142 'x+1/2, z, y+1/2 '
143 'x+1/2, y, -z+1/2 '
144 '-x+1/2, -y, -z+1/2 '
145 'x, y+1/2, z+1/2 '
146 '-x, -y+1/2, z+1/2 '
147 '-x, -z+1/2, -y+1/2 '
148 '-x, -z+1/2, y+1/2 '
149 '-x, z+1/2, -y+1/2 '
150 '-x, z+1/2, y+1/2 '
151 '-x, y+1/2, -z+1/2 '
152 '-x, y+1/2, z+1/2 '
153 '-y, -x+1/2, -z+1/2 '
154 '-y, -x+1/2, z+1/2 '
155 '-y, -z+1/2, -x+1/2 '
156 '-y, -z+1/2, x+1/2 '
157 '-y, z+1/2, -x+1/2 '
158 '-y, z+1/2, x+1/2 '
159 '-y, x+1/2, -z+1/2 '
160 '-y, x+1/2, z+1/2 '
161 '-z, -x+1/2, -y+1/2 '
162 '-z, -x+1/2, y+1/2 '
163 '-z, -y+1/2, -x+1/2 '
164 '-z, -y+1/2, x+1/2 '
165 '-z, y+1/2, -x+1/2 '
166 '-z, y+1/2, x+1/2 '
167 '-z, x+1/2, -y+1/2 '
168 '-z, x+1/2, y+1/2 '
169 'z, -x+1/2, -y+1/2 '
170 'z, -x+1/2, y+1/2 '
171 'z, -y+1/2, -x+1/2 '
172 'z, -y+1/2, x+1/2 '
173 'z, y+1/2, -x+1/2 '
174 'z, y+1/2, x+1/2 '
175 'z, x+1/2, -y+1/2 '
176 'z, x+1/2, y+1/2 '
177 'y, -x+1/2, -z+1/2 '
178 'y, -x+1/2, z+1/2 '
179 'y, -z+1/2, -x+1/2 '
180 'y, -z+1/2, x+1/2 '
181 'y, z+1/2, -x+1/2 '
182 'y, z+1/2, x+1/2 '
183 'y, x+1/2, -z+1/2 '
184 'y, x+1/2, z+1/2 '
185 'x, -y+1/2, -z+1/2 '
186 'x, -y+1/2, z+1/2 '
187 'x, -z+1/2, -y+1/2 '
188 'x, -z+1/2, y+1/2 '
189 'x, z+1/2, -y+1/2 '
190 'x, z+1/2, y+1/2 '
191 'x, y+1/2, -z+1/2 '
192 '-x, -y+1/2, -z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ba1 Ba+2 8 0.25 0.25 0.25 1 0.48341
Nb1 Nb+5 4 0 0 0 0.3333 0.48341
Mn1 Mn+2 4 0 0 0 0.6667 0.48341
Nb2 Nb+5 4 0.5 0.5 0.5 1 0.48341
O1 O-2 24 0.247 0 0 1 0.48341
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
O1 Ba1 O1 59.205 98_555 1_555 107_555
O1 Ba1 O1 179.028 50_555 1_555 98_555
O1 Ba1 O1 119.998 50_555 1_555 107_555
O1 Ba1 O1 59.205 57_555 1_555 50_555
O1 Ba1 O1 119.998 57_555 1_555 98_555
O1 Ba1 O1 60.793 57_555 1_555 107_555
O1 Ba1 O1 179.028 153_555 1_555 57_555
O1 Ba1 O1 119.998 153_555 1_555 50_555
O1 Ba1 O1 60.793 153_555 1_555 98_555
O1 Ba1 O1 119.998 153_555 1_555 107_555
O1 Ba1 O1 59.205 155_555 1_555 153_555
O1 Ba1 O1 119.998 155_555 1_555 57_555
O1 Ba1 O1 60.793 155_555 1_555 50_555
O1 Ba1 O1 119.998 155_555 1_555 98_555
O1 Ba1 O1 179.028 155_555 1_555 107_555
O1 Ba1 O1 119.998 1_555 1_555 155_555
O1 Ba1 O1 119.998 1_555 1_555 153_555
O1 Ba1 O1 60.793 1_555 1_555 57_555
O1 Ba1 O1 90.004 1_555 1_555 50_555
O1 Ba1 O1 90.004 1_555 1_555 98_555
O1 Ba1 O1 60.793 1_555 1_555 107_555
O1 Ba1 O1 119.998 111_555 1_555 1_555
O1 Ba1 O1 119.998 111_555 1_555 155_555
O1 Ba1 O1 90.004 111_555 1_555 153_555
O1 Ba1 O1 90.004 111_555 1_555 57_555
O1 Ba1 O1 119.998 111_555 1_555 50_555
O1 Ba1 O1 59.205 111_555 1_555 98_555
O1 Ba1 O1 59.205 111_555 1_555 107_555
O1 Ba1 O1 60.793 145_555 1_555 111_555
O1 Ba1 O1 179.028 145_555 1_555 1_555
O1 Ba1 O1 59.205 145_555 1_555 155_555
O1 Ba1 O1 59.205 145_555 1_555 153_555
O1 Ba1 O1 119.998 145_555 1_555 57_555
O1 Ba1 O1 90.004 145_555 1_555 50_555
O1 Ba1 O1 90.004 145_555 1_555 98_555
O1 Ba1 O1 119.998 145_555 1_555 107_555
O1 Ba1 O1 119.998 15_555 1_555 145_555
O1 Ba1 O1 179.028 15_555 1_555 111_555
O1 Ba1 O1 59.205 15_555 1_555 1_555
O1 Ba1 O1 60.793 15_555 1_555 155_555
O1 Ba1 O1 90.004 15_555 1_555 153_555
O1 Ba1 O1 90.004 15_555 1_555 57_555
O1 Ba1 O1 60.793 15_555 1_555 50_555
O1 Ba1 O1 119.998 15_555 1_555 98_555
O1 Ba1 O1 119.998 15_555 1_555 107_555
O1 Ba1 O1 59.205 12_555 1_555 15_555
O1 Ba1 O1 119.998 12_555 1_555 145_555
O1 Ba1 O1 119.998 12_555 1_555 111_555
O1 Ba1 O1 59.205 12_555 1_555 1_555
O1 Ba1 O1 90.004 12_555 1_555 155_555
O1 Ba1 O1 60.793 12_555 1_555 153_555
O1 Ba1 O1 119.998 12_555 1_555 57_555
O1 Ba1 O1 119.998 12_555 1_555 50_555
O1 Ba1 O1 60.793 12_555 1_555 98_555
O1 Ba1 O1 90.004 12_555 1_555 107_555
O1 Ba1 O1 179.028 60_555 1_555 12_555
O1 Ba1 O1 119.998 60_555 1_555 15_555
O1 Ba1 O1 60.793 60_555 1_555 145_555
O1 Ba1 O1 60.793 60_555 1_555 111_555
O1 Ba1 O1 119.998 60_555 1_555 1_555
O1 Ba1 O1 90.004 60_555 1_555 155_555
O1 Ba1 O1 119.998 60_555 1_555 153_555
O1 Ba1 O1 59.205 60_555 1_555 57_555
O1 Ba1 O1 59.205 60_555 1_555 50_555
O1 Ba1 O1 119.998 60_555 1_555 98_555
O1 Ba1 O1 90.004 60_555 1_555 107_555
O1 Nb1 Mn1 . 15_555 1_555 1_555
O1 Nb1 O1 90.000 11_555 1_555 15_555
O1 Nb1 Mn1 . 11_555 1_555 1_555
O1 Nb1 O1 90.000 1_555 1_555 11_555
O1 Nb1 O1 90.000 1_555 1_555 15_555
O1 Nb1 Mn1 . 1_555 1_555 1_555
O1 Nb1 O1 90.000 12_555 1_555 1_555
O1 Nb1 O1 180.000 12_555 1_555 11_555
O1 Nb1 O1 90.000 12_555 1_555 15_555
O1 Nb1 Mn1 . 12_555 1_555 1_555
O1 Nb1 O1 90.000 9_555 1_555 12_555
O1 Nb1 O1 90.000 9_555 1_555 1_555
O1 Nb1 O1 90.000 9_555 1_555 11_555
O1 Nb1 O1 180.000 9_555 1_555 15_555
O1 Nb1 Mn1 . 9_555 1_555 1_555
O1 Nb1 O1 90.000 2_555 1_555 9_555
O1 Nb1 O1 90.000 2_555 1_555 12_555
O1 Nb1 O1 180.000 2_555 1_555 1_555
O1 Nb1 O1 90.000 2_555 1_555 11_555
O1 Nb1 O1 90.000 2_555 1_555 15_555
O1 Nb1 Mn1 . 2_555 1_555 1_555
O1 Mn1 Nb1 . 15_555 1_555 1_555
O1 Mn1 O1 90.000 11_555 1_555 15_555
O1 Mn1 Nb1 . 11_555 1_555 1_555
O1 Mn1 O1 90.000 1_555 1_555 11_555
O1 Mn1 O1 90.000 1_555 1_555 15_555
O1 Mn1 Nb1 . 1_555 1_555 1_555
O1 Mn1 O1 90.000 12_555 1_555 1_555
O1 Mn1 O1 180.000 12_555 1_555 11_555
O1 Mn1 O1 90.000 12_555 1_555 15_555
O1 Mn1 Nb1 . 12_555 1_555 1_555
O1 Mn1 O1 90.000 9_555 1_555 12_555
O1 Mn1 O1 90.000 9_555 1_555 1_555
O1 Mn1 O1 90.000 9_555 1_555 11_555
O1 Mn1 O1 180.000 9_555 1_555 15_555
O1 Mn1 Nb1 . 9_555 1_555 1_555
O1 Mn1 O1 90.000 2_555 1_555 9_555
O1 Mn1 O1 90.000 2_555 1_555 12_555
O1 Mn1 O1 180.000 2_555 1_555 1_555
O1 Mn1 O1 90.000 2_555 1_555 11_555
O1 Mn1 O1 90.000 2_555 1_555 15_555
O1 Mn1 Nb1 . 2_555 1_555 1_555
O1 Nb2 O1 90.000 145_555 1_555 111_555
O1 Nb2 O1 90.000 60_555 1_555 145_555
O1 Nb2 O1 90.000 60_555 1_555 111_555
O1 Nb2 O1 90.000 105_565 1_555 60_555
O1 Nb2 O1 90.000 105_565 1_555 145_555
O1 Nb2 O1 180.000 105_565 1_555 111_555
O1 Nb2 O1 90.000 146_655 1_555 105_565
O1 Nb2 O1 90.000 146_655 1_555 60_555
O1 Nb2 O1 180.000 146_655 1_555 145_555
O1 Nb2 O1 90.000 146_655 1_555 111_555
O1 Nb2 O1 90.000 59_556 1_555 146_655
O1 Nb2 O1 90.000 59_556 1_555 105_565
O1 Nb2 O1 180.000 59_556 1_555 60_555
O1 Nb2 O1 90.000 59_556 1_555 145_555
O1 Nb2 O1 90.000 59_556 1_555 111_555
Mn1 O1 Nb1 0.000 1_555 1_555 1_555
Nb2 O1 Mn1 180.000 145_544 1_555 1_555
Nb2 O1 Nb1 180.000 145_544 1_555 1_555
O1 O1 Nb2 135.000 15_555 1_555 145_544
O1 O1 Mn1 45.000 15_555 1_555 1_555
O1 O1 Nb1 45.000 15_555 1_555 1_555
O1 O1 O1 60.000 12_555 1_555 15_555
O1 O1 Nb2 135.000 12_555 1_555 145_544
O1 O1 Mn1 45.000 12_555 1_555 1_555
O1 O1 Nb1 45.000 12_555 1_555 1_555
O1 O1 O1 90.000 11_555 1_555 12_555
O1 O1 O1 60.000 11_555 1_555 15_555
O1 O1 Nb2 135.000 11_555 1_555 145_544
O1 O1 Mn1 45.000 11_555 1_555 1_555
O1 O1 Nb1 45.000 11_555 1_555 1_555
O1 O1 O1 60.000 9_555 1_555 11_555
O1 O1 O1 60.000 9_555 1_555 12_555
O1 O1 O1 90.000 9_555 1_555 15_555
O1 O1 Nb2 135.000 9_555 1_555 145_544
O1 O1 Mn1 45.000 9_555 1_555 1_555
O1 O1 Nb1 45.000 9_555 1_555 1_555
Ba1 O1 O1 120.397 29_555 1_555 9_555
Ba1 O1 O1 60.397 29_555 1_555 11_555
Ba1 O1 O1 120.397 29_555 1_555 12_555
Ba1 O1 O1 60.397 29_555 1_555 15_555
Ba1 O1 Nb2 89.514 29_555 1_555 145_544
Ba1 O1 Mn1 90.486 29_555 1_555 1_555
Ba1 O1 Nb1 90.486 29_555 1_555 1_555
Ba1 O1 Ba1 179.028 26_555 1_555 29_555
Ba1 O1 O1 60.397 26_555 1_555 9_555
Ba1 O1 O1 120.397 26_555 1_555 11_555
Ba1 O1 O1 60.397 26_555 1_555 12_555
Ba1 O1 O1 120.397 26_555 1_555 15_555
Ba1 O1 Nb2 89.514 26_555 1_555 145_544
Ba1 O1 Mn1 90.486 26_555 1_555 1_555
Ba1 O1 Nb1 90.486 26_555 1_555 1_555
Ba1 O1 Ba1 89.996 1_555 1_555 26_555
Ba1 O1 Ba1 89.996 1_555 1_555 29_555
Ba1 O1 O1 120.397 1_555 1_555 9_555
Ba1 O1 O1 120.397 1_555 1_555 11_555
Ba1 O1 O1 60.397 1_555 1_555 12_555
Ba1 O1 O1 60.397 1_555 1_555 15_555
Ba1 O1 Nb2 89.514 1_555 1_555 145_544
Ba1 O1 Mn1 90.486 1_555 1_555 1_555
Ba1 O1 Nb1 90.486 1_555 1_555 1_555
Ba1 O1 Ba1 179.028 25_555 1_555 1_555
Ba1 O1 Ba1 89.996 25_555 1_555 26_555
Ba1 O1 Ba1 89.996 25_555 1_555 29_555
Ba1 O1 O1 60.397 25_555 1_555 9_555
Ba1 O1 O1 60.397 25_555 1_555 11_555
Ba1 O1 O1 120.397 25_555 1_555 12_555
Ba1 O1 O1 120.397 25_555 1_555 15_555
Ba1 O1 Nb2 89.514 25_555 1_555 145_544
Ba1 O1 Mn1 90.486 25_555 1_555 1_555
Ba1 O1 Nb1 90.486 25_555 1_555 1_555
O1 O1 Ba1 59.603 108_554 1_555 25_555
O1 O1 Ba1 119.603 108_554 1_555 1_555
O1 O1 Ba1 119.603 108_554 1_555 26_555
O1 O1 Ba1 59.603 108_554 1_555 29_555
O1 O1 O1 120.000 108_554 1_555 9_555
O1 O1 O1 90.000 108_554 1_555 11_555
O1 O1 O1 180.000 108_554 1_555 12_555
O1 O1 O1 120.000 108_554 1_555 15_555
O1 O1 Nb2 45.000 108_554 1_555 145_544
O1 O1 Mn1 135.000 108_554 1_555 1_555
O1 O1 Nb1 135.000 108_554 1_555 1_555
O1 O1 O1 60.000 63_545 1_555 108_554
O1 O1 Ba1 59.603 63_545 1_555 25_555
O1 O1 Ba1 119.603 63_545 1_555 1_555
O1 O1 Ba1 59.603 63_545 1_555 26_555
O1 O1 Ba1 119.603 63_545 1_555 29_555
O1 O1 O1 90.000 63_545 1_555 9_555
O1 O1 O1 120.000 63_545 1_555 11_555
O1 O1 O1 120.000 63_545 1_555 12_555
O1 O1 O1 180.0000000(8) 63_545 1_555 15_555
O1 O1 Nb2 45.000 63_545 1_555 145_544
O1 O1 Mn1 135.000 63_545 1_555 1_555
O1 O1 Nb1 135.000 63_545 1_555 1_555
O1 O1 O1 60.000 107_555 1_555 63_545
O1 O1 O1 90.000 107_555 1_555 108_554
O1 O1 Ba1 119.603 107_555 1_555 25_555
O1 O1 Ba1 59.603 107_555 1_555 1_555
O1 O1 Ba1 59.603 107_555 1_555 26_555
O1 O1 Ba1 119.603 107_555 1_555 29_555
O1 O1 O1 120.000 107_555 1_555 9_555
O1 O1 O1 180.0000000(8) 107_555 1_555 11_555
O1 O1 O1 90.000 107_555 1_555 12_555
O1 O1 O1 120.000 107_555 1_555 15_555
O1 O1 Nb2 45.000 107_555 1_555 145_544
O1 O1 Mn1 135.000 107_555 1_555 1_555
O1 O1 Nb1 135.000 107_555 1_555 1_555
O1 O1 O1 60.000 57_555 1_555 107_555
O1 O1 O1 90.000 57_555 1_555 63_545
O1 O1 O1 60.000 57_555 1_555 108_554
O1 O1 Ba1 119.603 57_555 1_555 25_555
O1 O1 Ba1 59.603 57_555 1_555 1_555
O1 O1 Ba1 119.603 57_555 1_555 26_555
O1 O1 Ba1 59.603 57_555 1_555 29_555
O1 O1 O1 180.000 57_555 1_555 9_555
O1 O1 O1 120.000 57_555 1_555 11_555
O1 O1 O1 120.000 57_555 1_555 12_555
O1 O1 O1 90.000 57_555 1_555 15_555
O1 O1 Nb2 45.000 57_555 1_555 145_544
O1 O1 Mn1 135.000 57_555 1_555 1_555
O1 O1 Nb1 135.000 57_555 1_555 1_555
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
Ba1 O1 2.90986(19) 1_555 107_555
Ba1 O1 2.90986(19) 1_555 98_555
Ba1 O1 2.90986(19) 1_555 50_555
Ba1 O1 2.90986(19) 1_555 57_555
Ba1 O1 2.90986(19) 1_555 153_555
Ba1 O1 2.90986(19) 1_555 155_555
Ba1 O1 2.90986(19) 1_555 1_555
Ba1 O1 2.90986(19) 1_555 111_555
Ba1 O1 2.90986(19) 1_555 145_555
Ba1 O1 2.90986(19) 1_555 15_555
Ba1 O1 2.90986(19) 1_555 12_555
Ba1 O1 2.90986(19) 1_555 60_555
Nb1 Mn1 0.00000 1_555 1_555
Nb1 O1 2.03282(13) 1_555 15_555
Nb1 O1 2.03282(13) 1_555 11_555
Nb1 O1 2.03282(13) 1_555 1_555
Nb1 O1 2.03282(13) 1_555 12_555
Nb1 O1 2.03282(13) 1_555 9_555
Nb1 O1 2.03282(13) 1_555 2_555
Mn1 Nb1 0.00000 1_555 1_555
Mn1 O1 2.03282(13) 1_555 15_555
Mn1 O1 2.03282(13) 1_555 11_555
Mn1 O1 2.03282(13) 1_555 1_555
Mn1 O1 2.03282(13) 1_555 12_555
Mn1 O1 2.03282(13) 1_555 9_555
Mn1 O1 2.03282(13) 1_555 2_555
Nb2 O1 2.08220(13) 1_555 111_555
Nb2 O1 2.08220(13) 1_555 145_555
Nb2 O1 2.08220(13) 1_555 60_555
Nb2 O1 2.08220(13) 1_555 105_565
Nb2 O1 2.08220(13) 1_555 146_655
Nb2 O1 2.08220(13) 1_555 59_556
O1 Nb1 2.03282(13) 1_555 1_555
O1 Mn1 2.03282(13) 1_555 1_555
O1 Nb2 2.08220(13) 1_555 145_544
O1 O1 2.87484(19) 1_555 15_555
O1 O1 2.87484(19) 1_555 12_555
O1 O1 2.87484(19) 1_555 11_555
O1 O1 2.87484(19) 1_555 9_555
O1 Ba1 2.90986(19) 1_555 29_555
O1 Ba1 2.90986(19) 1_555 26_555
O1 Ba1 2.90986(19) 1_555 1_555
O1 Ba1 2.90986(19) 1_555 25_555
O1 O1 2.94468(19) 1_555 108_554
O1 O1 2.94468(19) 1_555 63_545
O1 O1 2.94468(19) 1_555 107_555
O1 O1 2.94468(19) 1_555 57_555
