#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002160.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_2002160
_chemical_name_systematic
;
Calcium copper oxovanadium(IV) phosphate(V) (1/1.13/0.88/2)
;
_chemical_formula_structural       'Ca Cu1.13 (V O)0.88 (P O4)2'
_chemical_formula_sum            'Ca Cu1.13 O8.88 P2 V0.88'
_[local]_cod_chemical_formula_sum_orig 'Ca Cu1.13 O8.88 P2 V.88'
_publ_section_title
;
Zur Kenntnis eines Vanadyl-Oxocuprat-Phosphats Ca Cu (V O) (P O4)2 mit
Cu2+ auf Positionen der (V O)2+ Ionen und einem Beitrag zur
kupferreicheren Phase Ca Cu1.13 (V O)0.87 (P O4)2
;
loop_
_publ_author_name
  'Meyer, S'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    53
_journal_year                      1998
_journal_page_first                521
_journal_page_last                 526
_cell_length_a                     9.7003(13)
_cell_length_b                     9.6137(11)
_cell_length_c                     6.8962(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       643.1
_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
  Ca2+   2.000
  V4+    4.000
  O2-   -2.000
  Cu2+   2.000
  P5+    5.000
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
  Ca1   Ca2+   4 c 0.44152(4) 0.25 0.13028(7) 1.  0 d
  V1    V4+    4 c 0.18111(6) 0.25 0.75356(9) 0.68  0 d
  O1    O2-    4 c 0.0441(2) 0.25 0.8724(4) 0.68  0 d
  Cu1   Cu2+   4 c 0.21974(10) 0.25 0.71763(13) 0.32  0 d
  P1    P5+    8 d 0.30410(4) 0.95897(4) 0.87512(6) 1.  0 d
  Cu2   Cu2+   4 a 0.5 0.5 0.5 0.8  0 d
  V2    V4+    8 d 0.5027(4) 0.4511(4) 0.5316(5) 0.1  0 d
  O2    O2-    8 d 0.0140(11) 0.2994(13) 0.8708(16) 0.1  0 d
  O3    O2-    8 d 0.30976(11) 0.38054(11) 0.8894(2) 1.  0 d
  O4    O2-    8 d 0.34717(11) 0.41040(12) 0.3632(2) 1.  0 d
  O5    O2-    8 d 0.38758(11) 0.58977(12) 0.6999(2) 1.  0 d
  O6    O2-    8 d 0.37168(12) 0.60971(12) 0.0533(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
  Ca1   0.0099(2) 0. -0.0001(2) 0.0110(2) 0. 0.0118(2)
  V1    0.0069(2) 0. 0.0012(2) 0.0088(2) 0. 0.0081(2)
  O1    0.0094(10) 0. 0.0009(10) 0.0192(11) 0. 0.0172(12)
  Cu1   0.0157(4) 0. -0.0044(3) 0.0063(3) 0. 0.0103(4)
  P1    0.00830(15) -0.00001(12) 0.00013(14) 0.00888(14) .00000(14) 0.0106(2)
  Cu2   0.00625(12) -0.00092(12) 0.00068(13) 0.01603(14) -0.00372(13) 0.00976(14)
  V2    0.0190(13) -0.0023(13) 0.0006(13) 0.0161(12) 0.0035(12) 0.020(2)
  O2    0.005(4) -0.002(4) 0.003(4) 0.030(5) -0.006(4) .000(4)
  O3    0.0134(5) 0.0002(4) -0.0024(4) 0.0091(4) -0.0011(4) 0.0161(5)
  O4    0.0082(4) 0.0023(4) -0.0022(5) 0.0159(5) -0.0033(5) 0.0189(5)
  O5    0.0108(4) -0.0016(4) 0.0028(4) 0.0170(5) 0.0003(4) 0.0120(5)
  O6    0.0145(5) -0.0013(4) -0.0003(4) 0.0135(5) -0.0028(4) 0.0131(5)
_refine_ls_R_factor_all            0.042
_cod_database_code 2002160