#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001208.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_1001208
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Structure du Triniobate(V) de Potassium K Nb₃ O₈, un Niobate
Lamellaire
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2024
_journal_page_last               2026
_journal_paper_doi               10.1107/S056774088200781X
_journal_volume                  38
_journal_year                    1982
_chemical_formula_structural     'K Nb3 O8'
_chemical_formula_sum            'K Nb3 O8'
_chemical_name_systematic        'Potassium triniobium oxide'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-A 2 2a'
_symmetry_space_group_name_H-M   'A m a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.903(3)
_cell_length_b                   21.16(2)
_cell_length_c                   3.799(2)
_cell_volume                     715.7
_exptl_crystal_density_meas      4.1
_refine_ls_R_factor_all          0.055
_cod_database_code               1001208
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2-x,y,z
1/2+x,-y,z
-x,-y,-z
x,y,-z
1/2+x,-y,-z
1/2-x,y,-z
x,1/2+y,1/2+z
-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
-x,1/2-y,1/2-z
x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+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
Nb1 Nb5+ 8 f 0.9403(1) 0.3682(1) 0. 1. 0 d
Nb2 Nb5+ 4 c 0.25 0.2416(1) 0. 1. 0 d
K1 K1+ 4 c 0.25 0.9845(1) 0. 1. 0 d
O1 O2- 8 f 0.4080(4) 0.1565(2) 0. 1. 0 d
O2 O2- 8 f 0.0654(4) 0.4311(2) 0. 1. 0 d
O3 O2- 8 f 0.0951(4) 0.2954(2) 0. 1. 0 d
O4 O2- 4 c 0.25 0.7134(2) 0. 1. 0 d
O5 O2- 4 c 0.25 0.5851(2) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
K1+ 1.000
O2- -2.000
