#------------------------------------------------------------------------------
#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008429.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_1008429
_chemical_name_systematic          'Caesium triphosphidosilicate'
_chemical_formula_structural       'Cs5 (Si P3)'
_chemical_formula_sum              'Cs5 P3 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                     14.144(4)
_cell_length_b                     5.995(2)
_cell_length_c                     15.500(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1314.3
_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
  P3-   -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 0.5623(1) 0.25 0.4516(1) 1.  0 d
  Cs2   Cs1+   4 c 0.6173(1) 0.25 0.6879(1) 1.  0 d
  Cs3   Cs1+   4 c 0.8540(1) 0.25 0.5505(1) 1.  0 d
  Cs4   Cs1+   4 c 0.2762(1) 0.25 0.2051(1) 1.  0 d
  Cs5   Cs1+   4 c 0.0473(1) 0.25 0.3482(1) 1.  0 d
  Si1   Si4+   4 c 0.2602(3) 0.25 0.5640(3) 1.  0 d
  P1    P3-    4 c 0.1080(3) 0.25 0.5859(3) 1.  0 d
  P2    P3-    4 c 0.3066(3) 0.25 0.4298(3) 1.  0 d
  P3    P3-    4 c 0.3627(3) 0.25 0.6716(3) 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   0.0253(5) 0. .0000(4) 0.0293(6) 0. 0.0331(6)
  Cs2   0.0388(6) 0. 0.0001(5) 0.0310(6) 0. 0.0229(5)
  Cs3   0.0298(6) 0. -0.0027(5) 0.0293(6) 0. 0.0422(7)
  Cs4   0.0342(6) 0. -0.0027(4) 0.0277(5) 0. 0.0257(5)
  Cs5   0.0348(7) 0. -0.0099(6) 0.0482(8) 0. 0.0569(9)
  Si1   0.0152(18) 0. -0.0002(16) 0.0167(19) 0. 0.0228(21)
  P1    0.0187(19) 0. 0.0010(16) 0.0320(24) 0. 0.0222(19)
  P2    0.0212(20) 0. 0.0023(16) 0.0330(24) 0. 0.0213(20)
  P3    0.0205(19) 0. -0.0095(17) 0.0333(25) 0. 0.0267(22)
_refine_ls_R_factor_all            0.0569
_cod_database_code 1008429
_journal_paper_doi 10.1002/ange.19901020127