#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001024.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001024
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Synthese et structure d'un oxyde multiple d'un type nouveau: Tl Nb B₂
O₆
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1181
_journal_page_last               1183
_journal_paper_doi               10.1107/S0567740874004523
_journal_volume                  30
_journal_year                    1974
_chemical_formula_structural     'Tl Nb B2 O6'
_chemical_formula_sum            'B2 Nb O6 Tl'
_chemical_name_systematic        'Thallium niobium borate *'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.82(2)
_cell_length_b                   9.46(2)
_cell_length_c                   7.40(2)
_cell_volume                     547.4
_refine_ls_R_factor_all          0.08
_cod_database_code               1001024
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 4 a 0.0008 0.25 0.2567(2) 1. 0 d
Nb1 Nb5+ 4 a 0.1617(3) 0.6348(3) 0.2402(2) 1. 0 d
O1 O2- 4 a 0.344(2) 0.298(2) 0.914(3) 1. 0 d
O2 O2- 4 a 0.288(2) 0.985(2) 0.247(3) 1. 0 d
O3 O2- 4 a 0.144(3) 0.494(3) 0.441(3) 1. 0 d
O4 O2- 4 a 0.270(3) 0.285(2) 0.566(3) 1. 0 d
O5 O2- 4 a 0.772(4) 0.990(3) 0.939(4) 1. 0 d
O6 O2- 4 a 0.558(3) 0.139(3) 0.692(3) 1. 0 d
B1 B3+ 4 a 0.766(4) 0.425(3) 0.589(4) 1. 0 d
B2 B3+ 4 a 0.212(5) 0.419(4) 0.589(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Nb5+ 5.000
O2- -2.000
B3+ 3.000
