#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002664.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_2002664
_chemical_name_systematic
;
Potassium copper vanadium oxide chloride (4/1/5/15/1)
;
_chemical_formula_structural       'K4 (Cu V5 O15 Cl)'
_chemical_formula_sum              'Cl Cu K4 O15 V5'
_publ_section_title                'Zur Kenntnis von K4 Cu V5 O15 Cl'
loop_
_publ_author_name
  'Martin, F - D'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    49
_journal_year                      1994
_journal_page_first                1459
_journal_page_last                 1462
_cell_length_a                     8.8690(8)
_cell_length_b                     8.8690(8)
_cell_length_c                     5.420(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       426.3
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 4'
_symmetry_Int_Tables_number        75
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  'y,-x,z'
  '-y,x,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Cu2+   2.000
  V5+    5.000
  Cl1-  -1.000
  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
  K1    K1+    4 d 0.68226(7) 0.15638(7) 0.42595(14) 1.  0 d
  Cu1   Cu2+   1 a 0. 0. 0.83933(12) 1.  0 d
  V1    V5+    4 d 0.37142(4) 0.13896(4) 0.89607(8) 1.  0 d
  V2    V5+    1 b 0.5 0.5 0.8571(2) 1.  0 d
  Cl1   Cl1-   1 a 0. 0. 0.3066(3) 1.  0 d
  O1    O2-    4 d 0.3833(3) 0.1411(2) 0.1957(4) 1.  0 d
  O2    O2-    4 d 0.1996(2) 0.0943(2) 0.7989(5) 1.  0 d
  O3    O2-    4 d 0.4170(3) 0.3128(2) 0.7670(5) 1.  0 d
  O4    O2-    2 c 0.5 0. 0.7733(6) 1.  0 d
  O5    O2-    1 b 0.5 0.5 0.1441(9) 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
  K1    0.0274(2) -0.0095(2) -0.0013(3) 0.0328(3) 0.0004(3) 0.0256(3)
  Cu1   0.01123(12) 0. 0. 0.01123(12) 0. 0.0205(3)
  V1    0.01182(12) -0.00047(11) -0.0002(2) 0.01282(12) -0.0001(2) 0.01751(14)
  V2    0.0122(2) 0. 0. 0.0122(2) 0. 0.0209(4)
  Cl1   0.0277(3) 0. 0. 0.0277(3) 0. 0.0185(6)
  O1    0.0227(9) 0.0030(8) 0.0016(8) 0.0271(9) -0.0024(8) 0.0212(9)
  O2    0.0142(7) -0.0072(6) -0.0047(8) 0.0235(8) 0.0061(9) 0.0380(12)
  O3    0.0334(10) -0.0100(8) -0.0029(10) 0.0176(8) 0.0016(9) 0.0333(12)
  O4    0.0230(12) 0.0079(10) 0. 0.0242(12) 0. 0.0235(13)
  O5    0.0332(14) 0. 0. 0.0332(14) 0. 0.025(2)
_refine_ls_R_factor_all            0.033