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#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001600.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_1001600
_chemical_name_systematic
;
Tricadmium tecto-tetravanadato(III)hexaphosphate
;
_chemical_formula_structural       'Cd3 (V4 P6 O24)'
_chemical_formula_sum              'Cd3 O24 P6 V4'
_publ_section_title
;
A trivalent vanadium monophosphate with a tunnel structure:
Cd~3~V~4~(PO~4~)~6~
;
loop_
_publ_author_name
  'Boudin, S'
  'Grandin, A'
  'Borel, M M'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    110
_journal_year                      1994
_journal_page_first                43
_journal_page_last                 49
_cell_length_a                     12.446(1)
_cell_length_b                     12.547(2)
_cell_length_c                     6.487(1)
_cell_angle_alpha                  90
_cell_angle_beta                   115.66(1)
_cell_angle_gamma                  90
_cell_volume                       913.1
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cd2+   2.000
  V3+    3.000
  P5+    5.000
  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
  Cd1   Cd2+   4 e 0.5 0.25198(7) 0.25 1.  0 d
  Cd2   Cd2+   8 f 0.0208(1) -0.0003(1) 0.4637(3) 0.25  0 d
  V1    V3+    8 f 0.27756(7) 0.15402(8) 0.3676(1) 1.  0 d
  P1    P5+    8 f 0.2478(1) 0.3927(1) 0.1395(3) 1.  0 d
  P2    P5+    4 e 0. 0.2189(2) 0.25 1.  0 d
  O1    O2-    8 f 0.3200(4) 0.1615(4) 0.0950(9) 1.  0 d
  O2    O2-    8 f 0.2318(4) 0.3213(5) 0.3204(9) 1.  0 d
  O3    O2-    8 f 0.2988(5) 0.0052(5) 0.358(1) 1.  0 d
  O4    O2-    8 f 0.4457(4) 0.2096(5) 0.5346(9) 1.  0 d
  O5    O2-    8 f 0.0945(5) 0.1457(5) 0.229(1) 1.  0 d
  O6    O2-    8 f 0.3821(4) 0.3979(5) 0.202(1) 1.  0 d
_refine_ls_R_factor_all            0.047
_cod_database_code 1001600
_journal_paper_doi 10.1006/jssc.1994.1133