#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/54/9005467.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_9005467
loop_
_publ_author_name
'Demartin, F.'
'Diella, V.'
'Gramaccioli, C. M.'
'Pezzotta, F.'
_publ_section_title
;
 Schiavinatoite, (Nb,Ta)BO4, the Nb analogue of behierite
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              159
_journal_page_last               165
_journal_paper_doi               10.1127/0935-1221/01/0013-0159
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'B Nb0.52 O4 Ta0.48'
_chemical_name_mineral           Schiavinatoite
_space_group_IT_number           141
_symmetry_space_group_name_Hall  'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a m d :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.219
_cell_length_b                   6.219
_cell_length_c                   5.487
_cell_formula_units_Z            4
_cell_volume                     212.215
_database_code_amcsd             0006854
_exptl_crystal_density_diffrn    6.572
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        '(Nb.52 Ta.48) B O4'
_cod_database_code               9005467
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,1/2-x,1/4+z
1/2-y,-x,3/4+z
1/2+y,1/2+x,1/2-z
+y,+x,-z
1/2+y,1/2-x,1/2-z
+y,-x,-z
-y,1/2+x,1/4+z
1/2-y,+x,3/4+z
1/2+x,1/2-y,1/2+z
+x,-y,+z
1/2-x,y,3/4-z
-x,1/2+y,1/4-z
1/2+x,y,3/4-z
+x,1/2+y,1/4-z
1/2-x,1/2-y,1/2+z
-x,-y,+z
1/2+y,x,3/4+z
+y,1/2+x,1/4+z
-y,-x,-z
1/2-y,1/2-x,1/2-z
-y,x,-z
1/2-y,1/2+x,1/2-z
1/2+y,-x,3/4+z
+y,1/2-x,1/4+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,1/2-y,1/4-z
1/2+x,-y,3/4-z
-x,1/2-y,1/4-z
1/2-x,-y,3/4-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
NbM 0.00328 0.00328 0.00322 0.00000 0.00000 0.00000
TaM 0.00328 0.00328 0.00322 0.00000 0.00000 0.00000
B 0.00600 0.00600 0.00600 0.00000 0.00000 0.00000
O 0.00750 0.00260 0.00410 0.00000 0.00000 0.00040
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
NbM 0.00000 0.00000 0.00000 0.52000 0.00325
TaM 0.00000 0.00000 0.00000 0.48000 0.00325
B 0.00000 0.00000 0.50000 1.00000 0.00557
O 0.00000 0.17920 0.32390 1.00000 0.00481
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006854
