#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007163.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_1007163
_chemical_name_systematic          'Cadmium ditantalum tris(diphosphate)'
_chemical_formula_structural       'Ta2 Cd (P2 O7)3'
_chemical_formula_sum              'Cd O21 P6 Ta2'
_publ_section_title
;
Structure of tantalum cadmium diphosphate, Ta~2~ Cd (P~2~ O~7~)~3~
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    43
_journal_year                      1987
_journal_page_first                1861
_journal_page_last                 1863
_cell_length_a                     13.094(10)
_cell_length_b                     8.365(8)
_cell_length_c                     15.796(12)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1730.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n a m'
_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,-y,1/2+z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,y,1/2-z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ta5+   5.000
  Cd2+   2.000
  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
  Ta1   Ta5+   8 d 0.8656(2) 0.1621(3) 0.9148(2) 1.  0 d
  Cd1   Cd2+   4 c 0.8511(5) 0.1750(9) 0.25 1.  0 d
  P1    P5+    8 d 0.0283(1) 0.2051(2) 0.4172(1) 1.  0 d
  P2    P5+    8 d 0.1962(1) 0.4412(2) 0.4291(1) 1.  0 d
  P3    P5+    4 c 0.9689(2) 0.7870(3) 0.25 1.  0 d
  P4    P5+    4 c 0.2879(2) 0.9201(3) 0.25 1.  0 d
  O1    O2-    8 d 0.5351(5) 0.7596(9) 0.6518(5) 1.  0 d
  O2    O2-    8 d 0.4703(5) 0.3367(9) 0.0010(4) 1.  0 d
  O3    O2-    8 d 0.0994(4) 0.0647(6) 0.1024(3) 1.  0 d
  O4    O2-    8 d 0.4029(4) 0.8427(9) 0.5467(5) 1.  0 d
  O5    O2-    8 d 0.2354(6) 0.3994(11) 0.3471(5) 1.  0 d
  O6    O2-    8 d 0.8368(5) 0.3849(6) 0.9390(4) 1.  0 d
  O7    O2-    8 d 0.7654(5) 0.0930(11) -0.0044(5) 1.  0 d
  O8    O2-    8 d 0.0376(5) 0.7721(9) 0.1726(4) 1.  0 d
  O9    O2-    4 c 0.4025(7) 0.5752(11) 0.25 1.  0 d
  O10   O2-    4 c 0.5940(5) 0.1268(8) 0.75 1.  0 d
  O11   O2-    4 c 0.7241(6) 0.9071(9) 0.75 1.  0 d
  O12   O2-    8 d 0.2413(4) 0.8406(8) 0.1713(4) 1.  0 d
_refine_ls_R_factor_all            0.032
_cod_database_code 1007163