data_global
_chemical_name_mineral 'Behierite'
loop_
_publ_author_name
'Range K J'
'Wildenauer M'
'Heyns A M'
_journal_name_full 'Angewandte Chemie'
_journal_volume 100 
_journal_year 1988
_journal_page_first 973
_journal_page_last 975
_publ_section_title
;
 Extrem kurze nichtbindende sauerstoff-sauerstoff-abstande: Die
 kristallstrukturen von NbBO4, NaNb3O8 und NaTa3O8
 Note: data from ICSD
;
_database_code_amcsd 0011990
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Nb B O4'
_cell_length_a 6.2141
_cell_length_b 6.2141
_cell_length_c 5.476
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 211.456
_exptl_crystal_density_diffrn      5.268
_symmetry_space_group_name_H-M 'I 41/a m d'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/4-y,3/4-x,1/4+z'
  '3/4-y,1/4-x,3/4+z'
  '1/4+y,3/4+x,1/4-z'
  '3/4+y,1/4+x,3/4-z'
  '1/4+y,3/4-x,1/4-z'
  '3/4+y,1/4-x,3/4-z'
  '1/4-y,3/4+x,1/4+z'
  '3/4-y,1/4+x,3/4+z'
  '1/2+x,-y,1/2+z'
  '+x,1/2-y,+z'
  '1/2-x,y,1/2-z'
  '-x,1/2+y,-z'
  '1/2+x,y,1/2-z'
  '+x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,1/2-y,+z'
  '1/4+y,1/4+x,3/4+z'
  '3/4+y,3/4+x,1/4+z'
  '1/4-y,1/4-x,3/4-z'
  '3/4-y,3/4-x,1/4-z'
  '1/4-y,1/4+x,3/4-z'
  '3/4-y,3/4+x,1/4-z'
  '1/4+y,1/4-x,3/4+z'
  '3/4+y,3/4-x,1/4+z'
  '-x,y,z'
  '1/2-x,1/2+y,1/2+z'
  '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
Nb   0.00000   0.75000   0.12500
B   0.00000   0.25000   0.37500
O   0.00000   0.07120   0.19940
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
Nb 0.00140 0.00140 0.00120 0.00000 0.00000 0.00000
B 0.00510 0.00510 0.00410 0.00000 0.00000 0.00000
O 0.00600 0.00220 0.00290 0.00000 0.00000 -0.00020