#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/28/9012847.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9012847
loop_
_publ_author_name
'Range, K. J.'
'Wildenauer, M.'
'Heyns, A. M.'
_publ_section_title
;
 Extrem kurze nichtbindende sauerstoff-sauerstoff-abstande: Die
 kristallstrukturen von NbBO4, NaNb3O8 und NaTa3O8
 Note: data from ICSD
;
_journal_name_full               'Angewandte Chemie'
_journal_page_first              973
_journal_page_last               975
_journal_paper_doi               10.1002/ange.19881000721
_journal_volume                  100
_journal_year                    1988
_chemical_compound_source        Synthetic
_chemical_formula_sum            'B Nb O4'
_chemical_name_mineral           Behierite
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.2141
_cell_length_b                   6.2141
_cell_length_c                   5.476
_cell_formula_units_Z            4
_cell_volume                     211.456
_database_code_amcsd             0011990
_exptl_crystal_density_diffrn    5.268
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Nb B O4'
_cod_database_code               9012847
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_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
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_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011990
