#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008427.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_1008427
_chemical_name_systematic          'Caesium titanium oxide arsenate'
_chemical_formula_structural       'Cs Ti O (As O4)'
_chemical_formula_sum              'As Cs O5 Ti'
_publ_section_title                'Structure cristalline de Cs Ti O (As O~4~)'
loop_
_publ_author_name
  'Protas, J'
  'Marnier, G'
  'Boulanger, B'
  'Menaert, B'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    45
_journal_year                      1989
_journal_page_first                1123
_journal_page_last                 1125
_cell_length_a                     13.486(2)
_cell_length_b                     10.688(1)
_cell_length_c                     6.8616(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       989.0
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P n 21 a'
_symmetry_Int_Tables_number        33
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  Ti4+   4.000
  As5+   5.000
  Cs1+   1.000
  O2-   -2.000
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
  Ti1   Ti4+   4 a 0.37236(6) 0. 0.5032(1) 1.  0 d
  Ti2   Ti4+   4 a 0.25168(7) 0.25165(9) 0.2655(1) 1.  0 d
  As1   As5+   4 a 0.50117(4) 0.25561(6) 0.32609(6) 1.  0 d
  As2   As5+   4 a 0.17764(3) 0.51011(6) 0.50102(8) 1.  0 d
  Cs1   Cs1+   4 a 0.38665(3) 0.35427(6) 0.78585(5) 1.  0 d
  Cs2   Cs1+   4 a 0.11062(3) 0.09679(5) 0.69831(5) 1.  0 d
  O1    O2-    4 a 0.4861(3) 0.1359(4) 0.4754(7) 1.  0 d
  O2    O2-    4 a 0.5154(3) 0.3884(4) 0.4605(6) 1.  0 d
  O3    O2-    4 a 0.3977(3) 0.2819(4) 0.1911(6) 1.  0 d
  O4    O2-    4 a 0.6023(3) 0.2359(4) 0.1841(6) 1.  0 d
  O5    O2-    4 a 0.2158(3) 0.6411(4) -0.0580(6) 1.  0 d
  O6    O2-    4 a 0.2176(3) 0.3923(4) 0.0577(6) 1.  0 d
  O7    O2-    4 a 0.1106(3) 0.5481(4) 0.3012(6) 1.  0 d
  O8    O2-    4 a 0.1108(3) 0.4734(4) 0.7008(6) 1.  0 d
  O9    O2-    4 a 0.2543(3) 0.6356(4) 0.5476(6) 1.  0 d
  O10   O2-    4 a 0.2560(3) 0.3940(4) 0.4488(6) 1.  0 d
_refine_ls_R_factor_all            0.027