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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001016.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_1001016
loop_
_publ_author_name
'Desgardin, G'
'Robert, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Une nouvelle famille structurale: les titanoniobates et
titanotantalates A₂ Nb₆ Ti O₁₈ et  A₂ Ta₆ Ti
O₁₈
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              101
_journal_page_last               111
_journal_paper_doi               10.1016/0022-4596(77)90026-3
_journal_volume                  22
_journal_year                    1977
_chemical_formula_structural     'CS2 TA6 TI O18'
_chemical_formula_sum            'Cs2 O18 Ta6 Ti'
_chemical_name_systematic        'Caesium tantalum titanium oxide (2/6/1/18)'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.513(4)
_cell_length_b                   7.513(4)
_cell_length_c                   8.227(8)
_cell_volume                     402.2
_exptl_crystal_density_meas      6.93(5)
_refine_ls_R_factor_all          0.065
_cod_database_code               1001016
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-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
Cs1 Cs1+ 2 d 0.3333 0.6667 0.628(2) 1. 0 d
Ta1 Ta5+ 1 b 0. 0. 0.5 0.857 0 d
Ti1 Ti4+ 1 b 0. 0. 0.5 0.143 0 d
Ta2 Ta5+ 6 i 0.1683(4) -0.1683(4) 0.1503(6) 0.857 0 d
Ti2 Ti4+ 6 i 0.1683(4) -0.1683(4) 0.1503(6) 0.143 0 d
O1 O2- 6 i 0.447(2) -0.447(2) 0.157(4) 1. 0 d
O2 O2- 6 i 0.861(2) -0.861(2) 0.115(4) 1. 0 d
O3 O2- 6 i 0.130(2) -0.130(2) 0.359(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Ta5+ 5.000
Ti4+ 4.000
O2- -2.000
