data_global
_chemical_name_mineral 'Ammonioborite'
loop_
_publ_author_name
'Merlino S'
'Sartori F'
_journal_name_full 'Science'
_journal_volume 171 
_journal_year 1971
_journal_page_first 377
_journal_page_last 379
_publ_section_title
;
 Ammonioborite: New borate polyion and its structure
;
_database_code_amcsd 0015421
_chemical_formula_sum 'N3 B15 O32 H16'
_cell_length_a 25.27
_cell_length_b 9.65
_cell_length_c 11.56
_cell_angle_alpha 90
_cell_angle_beta 94.28
_cell_angle_gamma 90
_cell_volume 2811.108
_exptl_crystal_density_diffrn      1.730
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1   0.35080   0.84380   0.26860   1.00000
N2   0.50000   0.22110   0.25000   1.00000
B1   0.31320   0.30830   0.06730   1.00000
B2   0.37820   0.12710   0.09020   1.00000
B3   0.44650  -0.05550   0.08180   1.00000
B4   0.34480   0.23520   0.26590   1.00000
B5   0.50000  -0.15750   0.25000   1.00000
B6   0.31810   0.16740   0.46150   1.00000
B7   0.38160   0.34810   0.44760   1.00000
B8   0.49160  -0.23770   0.45060   1.00000
O1   0.34660   0.21500   0.01670   1.00000
O2   0.40970   0.03720   0.03340   1.00000
O3   0.47130  -0.14020   0.00350   1.00000
O4   0.30910   0.31190   0.18310   1.00000
O5   0.37830   0.13820   0.20520   1.00000
O6   0.45770  -0.06750   0.19510   1.00000
O7   0.31280   0.15500   0.34470   1.00000
O8   0.37920   0.33460   0.33230   1.00000
O9   0.47770  -0.24560   0.33780   1.00000
O10   0.35360   0.26090   0.51550   1.00000
O-H11   0.28300   0.39610  -0.00290   1.00000
O-H12   0.29080   0.09140   0.53560   1.00000
O-H13   0.41240   0.44780   0.50200   1.00000
O-H14   0.47070  -0.32070   0.53040   1.00000
Wat15   0.28680   0.59000   0.26720   1.00000
Wat16   0.41050   0.57020   0.22770   0.65000
Wat17   0.43540   0.52670   0.22230   0.35000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.05469 0.05520 0.05049 0.00123 0.01030 0.00789
N2 0.04826 0.05189 0.03837 0.00000 -0.00147 0.00000
B1 0.02895 0.03444 0.04174 0.00123 -0.00147 0.00225
B2 0.02574 0.03114 0.03905 -0.00123 0.00294 0.00056
B3 0.02574 0.03208 0.03635 -0.00123 0.00441 0.00282
B4 0.03539 0.03397 0.02895 -0.00246 0.00441 0.00056
B5 0.03217 0.03397 0.02828 0.00000 0.00441 0.00000
B6 0.03217 0.02500 0.04039 -0.00123 0.00147 0.00451
B7 0.03539 0.03538 0.03703 0.00123 0.00589 0.00169
B8 0.02895 0.02642 0.03635 -0.00246 0.00589 0.00056
O1 0.03217 0.04340 0.03366 0.00616 0.00589 0.00113
O2 0.03217 0.03491 0.03635 0.00616 0.00441 -0.00113
O3 0.03217 0.03491 0.03568 0.00616 0.00147 -0.00056
O4 0.03217 0.04246 0.04174 0.00739 0.00736 -0.00282
O5 0.03539 0.03585 0.03837 0.00739 0.00441 0.00113
O6 0.03217 0.03444 0.04107 0.00493 0.00294 -0.00169
O7 0.03217 0.02783 0.04107 -0.00370 0.00147 -0.00169
O8 0.03860 0.03538 0.04107 -0.00862 0.00589 0.00338
O9 0.03217 0.03255 0.04174 -0.00739 0.00441 -0.00113
O10 0.04504 0.04340 0.03231 -0.00862 0.00441 -0.00113
O-H11 0.04182 0.04718 0.04039 0.01109 0.00294 0.00169
O-H12 0.04826 0.05567 0.04039 -0.01109 0.00883 -0.00056
O-H13 0.05147 0.04152 0.04309 -0.01109 0.00736 -0.00282
O-H14 0.04504 0.04482 0.03366 -0.01109 0.00441 -0.00282
Wat15 0.04504 0.05284 0.04443 0.00493 0.00147 -0.00620
Wat16 0.04504 0.05095 0.03972 -0.00986 -0.00147 0.00394
Wat17 0.06434 0.02925 0.03770 -0.01109 0.00589 -0.00113