#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/25/4002552.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_4002552
loop_
_publ_author_name
'Byeon Song-Ho'
'Kim Hee Jin'
'Kim Dong-Kuk'
'Hur Nam Hwi'
_publ_section_title
;
 Synthesis, structure, magnetic properties and XANES spectra of reduced
 niobate Rb Nax Ca2 Nb3 O10
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              383
_journal_page_last               389
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum            'Ca2 Na0.86 Nb3 O10 Rb'
_chemical_name_systematic        'Rb Na0.86 Ca2 (Nb3 O10)'
_space_group_IT_number           138
_symmetry_space_group_name_Hall  '-P 4ac 2ac'
_symmetry_space_group_name_H-M   'P 42/n c m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.479
_cell_length_b                   5.479
_cell_length_c                   28.8264
_cell_volume                     865.352
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            ByeonSong-Ho_CMATEX_2003_324.cif
_cod_data_source_block           Ca2Na0.86Nb3O10Rb1
_cod_original_cell_volume        865.3525
_cod_original_formula_sum        'Ca2 Na0.86 Nb3 O10 Rb1'
_cod_database_code               4002552
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x,z+1/2
-x+1/2,-y+1/2,z
y,-x+1/2,z+1/2
x+1/2,-y,-z+1/2
y+1/2,x+1/2,-z
-x,y+1/2,-z+1/2
-y,-x,-z
-x,-y,-z
y-1/2,-x,-z-1/2
x-1/2,y-1/2,-z
-y,x-1/2,-z-1/2
-x-1/2,y,z-1/2
-y-1/2,-x-1/2,z
x,-y-1/2,z-1/2
y,x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O6 O-2 0.159 0.659 0 0.5 0.0
O4 O-2 0.75 0.75 0.12 1 0.0
Na1 Na+1 0.27 0.27 0.226 0.43 0.0
O5 O-2 0.75 0.25 0.133 1 0.0
Nb2 Nb+4 0 0 0 1 0.0
O1 O-2 0.25 0.25 0.158 1 0.0
Ca1 Ca+2 0.514 -0.014 0.0754 1 0.0
Rb1 Rb+1 0.048 0.048 0.2804 0.5 0.0
Nb1 Nb+4 0.5001 0.5001 0.1456 1 0.0
O3 O-2 0.067 0.067 0.0689 1 0.0
O2 O-2 0.033 0.467 0.2913 1 0.0
O7 O-2 0.321 0.179 0.975 0.5 0.0
