#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008430.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_1008430
_chemical_name_systematic          'Caesium triarsenidosilicate'
_chemical_formula_structural       'Cs5 (Si As3)'
_chemical_formula_sum              'As3 Cs5 Si'
_publ_section_title
;
C O~3~^2-^ - isostere Anionen in Cs~5~ Si P~3~, Cs~5~ Si As~3~, Cs~5~
Ge P~3~ und Cs~5~ Ge As~3~
;
loop_
_publ_author_name
  'Eisenmann, B'
  'Klein, J'
  'Somer, M'
_journal_name_full                 'Angewandte Chemie (German Edition)'
_journal_coden_ASTM                ANCEAD
_journal_volume                    102
_journal_year                      1990
_journal_page_first                92
_journal_page_last                 93
_cell_length_a                     14.467(4)
_cell_length_b                     6.043(2)
_cell_length_c                     15.820(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1383.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cs1+   1.000
  Si4+   4.000
  As3-  -3.000
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
  Cs1   Cs1+   4 c 0.5675(1) 0.25 0.4523(1) 1.  0 d
  Cs2   Cs1+   4 c 0.6201(1) 0.25 0.6864(1) 1.  0 d
  Cs3   Cs1+   4 c 0.8550(1) 0.25 0.5497(1) 1.  0 d
  Cs4   Cs1+   4 c 0.2791(1) 0.25 0.2041(1) 1.  0 d
  Cs5   Cs1+   4 c 0.0508(1) 0.25 0.3450(1) 1.  0 d
  Si1   Si4+   4 c 0.2604(3) 0.25 0.5666(3) 1.  0 d
  As1   As3-   4 c 0.1044(1) 0.25 0.5877(1) 1.  0 d
  As2   As3-   4 c 0.3035(1) 0.25 0.4290(1) 1.  0 d
  As3   As3-   4 c 0.3675(1) 0.25 0.6769(1) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Cs1   0.0256(5) 0. -0.0012(4) 0.0269(5) 0. 0.0324(5)
  Cs2   0.0369(6) 0. 0.0009(4) 0.0261(5) 0. 0.0202(5)
  Cs3   0.0272(5) 0. -0.0032(5) 0.0260(6) 0. 0.0376(6)
  Cs4   0.0356(6) 0. -0.0021(4) 0.0235(5) 0. 0.0221(5)
  Cs5   0.0354(7) 0. -0.0081(6) 0.0414(8) 0. 0.0517(8)
  Si1   0.0157(17) 0. -0.0007(15) 0.0140(18) 0. 0.0179(18)
  As1   0.0149(7) 0. 0.0008(6) 0.0283(9) 0. 0.0200(7)
  As2   0.0200(7) 0. 0.0037(6) 0.0280(9) 0. 0.0177(7)
  As3   0.0228(8) 0. -0.0120(7) 0.0261(9) 0. 0.0253(3)
_refine_ls_R_factor_all            0.0539