#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002751.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_2002751
_chemical_name_systematic          'Cadmium copper phosphate(V) (1.35/1.65/2)'
_chemical_formula_structural       'Cd1.35 Cu1.65 (P O4)2'
_chemical_formula_sum              'Cd1.35 Cu1.65 O8 P2'
_publ_section_title
;
Ein Cadmium-Kupfer-Phosphat mit einfach ueberkappten trigonalen Cd O6-
Prismen-Netzen: Cd1,35 Cu1,65 (P O4)2
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Muenchau, S'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    51
_journal_year                      1996
_journal_page_first                229
_journal_page_last                 232
_cell_length_a                     9.0624(11)
_cell_length_b                     11.669(2)
_cell_length_c                     5.9501(11)
_cell_angle_alpha                  90
_cell_angle_beta                   97.88(2)
_cell_angle_gamma                  90
_cell_volume                       623.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cd2+   2.000
  Cu2+   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
  Cd1   Cd2+   4 e 0.94472(3) 0.37882(2) 0.32575(4) 1.  0 d
  Cu2   Cu2+   4 e 0.69061(5) 0.05383(4) 0.32656(7) 1.  0 d
  Cd3   Cd2+   4 e 0.36084(4) 0.18662(3) 0.10602(6) 0.344(2)  0 d
  Cu3   Cu2+   4 e 0.36084(4) 0.18662(3) 0.10602(6) 0.656(2)  0 d
  P1    P5+    4 e 0.10579(9) 0.13352(7) 0.39874(14) 1.  0 d
  P2    P5+    4 e 0.60281(9) 0.41809(8) 0.30741(14) 1.  0 d
  O1    O2-    4 e 0.0777(3) 0.0681(2) 0.1734(4) 1.  0 d
  O2    O2-    4 e 0.4764(3) 0.3334(2) 0.3284(5) 1.  0 d
  O3    O2-    4 e 0.9707(3) 0.2022(2) 0.4506(4) 1.  0 d
  O4    O2-    4 e 0.6924(3) 0.3811(2) 0.1190(4) 1.  0 d
  O5    O2-    4 e 0.2377(3) 0.2159(2) 0.3696(5) 1.  0 d
  O6    O2-    4 e 0.7182(3) 0.0778(2) 0.0211(4) 1.  0 d
  O7    O2-    4 e 0.1471(3) 0.0538(2) 0.6038(4) 1.  0 d
  O8    O2-    4 e 0.4647(3) 0.0401(2) 0.2453(4) 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
  Cd1   0.01512(9) 0.00047(9) -0.00002(8) 0.01058(8) -0.00023(10) 0.01300(9)
  Cu2   0.0167(2) 0.0096(2) 0.00032(14) 0.0283(2) 0.0011(2) 0.0058(2)
  Cd3   0.01412(15) 0.00604(13) 0.00284(12) 0.0171(2) 0.00293(13) 0.01296(14)
  Cu3   0.01412(15) 0.00604(13) 0.00284(12) 0.0171(2) 0.00293(13) 0.01296(14)
  P1    0.0097(3) -0.0007(3) 0.0012(3) 0.0093(4) 0.0026(3) 0.0115(3)
  P2    0.0083(3) -0.0019(3) 0.0007(3) 0.0123(3) 0.0002(3) 0.0077(3)
  O1    0.0247(12) 0.0061(10) 0.0029(10) 0.0149(11) -0.0006(10) 0.0118(10)
  O2    0.0151(11) -0.0054(9) 0.0017(10) 0.0186(12) -0.0015(11) 0.0223(12)
  O3    0.0189(11) 0.0035(9) 0.0054(9) 0.0157(12) 0.0026(9) 0.0160(11)
  O4    0.0223(11) 0.0040(11) 0.0024(9) 0.0202(11) 0.0011(10) 0.0105(10)
  O5    0.0201(12) -0.0100(11) 0.0009(11) 0.0223(13) 0.0058(11) 0.0280(14)
  O6    0.0116(10) 0.0031(10) -0.0003(8) 0.0257(13) 0.0028(10) 0.0098(10)
  O7    0.0134(10) 0.0008(9) -0.0025(9) 0.0137(11) 0.0052(9) 0.0138(10)
  O8    0.0158(11) -0.0026(9) 0.0014(9) 0.0163(11) -0.0020(9) 0.0116(10)
_refine_ls_R_factor_all            0.1059