#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008432.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_1008432
_chemical_name_systematic          'Caesium triarsenidogermanate'
_chemical_formula_structural       'Cs5 (Ge As3)'
_chemical_formula_sum              'As3 Cs5 Ge'
_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                     14.615(4)
_cell_length_b                     6.045(2)
_cell_length_c                     15.964(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1410.4
_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
  Ge4+   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 0.5647(1) 0.25 0.4503(1) 1.  0 d
  Cs2   Cs1+   4 c 0.6198(1) 0.25 0.6860(1) 1.  0 d
  Cs3   Cs1+   4 c 0.8545(1) 0.25 0.5486(1) 1.  0 d
  Cs4   Cs1+   4 c 0.2789(1) 0.25 0.2060(1) 1.  0 d
  Cs5   Cs1+   4 c 0.0512(2) 0.25 0.3448(2) 1.  0 d
  Ge1   Ge4+   4 c 0.2607(2) 0.25 0.5685(2) 1.  0 d
  As1   As3-   4 c 0.1010(2) 0.25 0.5886(2) 1.  0 d
  As2   As3-   4 c 0.3103(2) 0.25 0.4280(2) 1.  0 d
  As3   As3-   4 c 0.3662(2) 0.25 0.6824(2) 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   0.0286(9) 0. -0.0012(8) 0.0315(10) 0. 0.0368(10)
  Cs2   0.0430(11) 0. 0.0018(8) 0.0315(10) 0. 0.0241(8)
  Cs3   0.0321(9) 0. -0.0039(8) 0.0293(10) 0. 0.0393(11)
  Cs4   0.0394(10) 0. -0.0015(7) 0.0277(9) 0. 0.0260(9)
  Cs5   0.0368(11) 0. -0.0049(10) 0.0438(13) 0. 0.0571(14)
  Ge1   0.0196(12) 0. -0.0002(10) 0.0173(12) 0. 0.0174(12)
  As1   0.0167(12) 0. 0.0002(10) 0.0322(15) 0. 0.0214(13)
  As2   0.0263(14) 0. 0.0027(11) 0.0287(15) 0. 0.0220(18)
  As3   0.0239(14) 0. -0.0102(12) 0.0317(16) 0. 0.0310(15)
_refine_ls_R_factor_all            0.0765