#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100004.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_2100004
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  21
_journal_page_last  28
_chemical_formula_sum  'Cu0.63 O5 V2'
_chemical_formula_weight  221.59
_symmetry_cell_setting  monoclinic
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/m'
_[local]_cod_cif_authors_sg_Hall -c_2y
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -x,+y,-z
  -x,-y,-z
  +x,-y,+z
  1/2+x,1/2+y,+z
  1/2-x,1/2+y,-z
  1/2-x,1/2-y,-z
  1/2+x,1/2-y,+z
_cell_length_a  15.1000(10)
_cell_length_b  3.6382(2)
_cell_length_c  10.0595(7)
_cell_angle_alpha  90.000(9)
_cell_angle_beta  105.585(6)
_cell_angle_gamma  90.000(9)
_cell_volume  532.32(6)
_cell_formula_units_Z  6
_cell_measurement_temperature  9.6(5)
_exptl_crystal_density_diffrn  4.147
_diffrn_ambient_temperature  9.6(5)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
  CU1 .5412(3) .00000 .3446(3) .0052(3) Uani ? ? .429(14) ? ?
  CU2 .5286(4) -.0379(19) .3575(4) .0104(5) Uani ? ? .254(7) ? ?
  V1 .332203(10) .00000 .089222(15) .00281(4) Uani ? ? 1.00000 ? ?
  V2 .113648(12) .00000 .121234(17) .00556(5) Uani ? ? 1.00000 ? ?
  V3 .287002(10) .00000 .406261(15) .00321(4) Uani ? ? 1.00000 ? ?
  O1 .00000 .00000 .00000 .0065(3) Uani ? ? 1.00000 ? ?
  O2 .18862(5) .00000 -.04394(7) .00472(19) Uani ? ? 1.00000 ? ?
  O3 .36765(5) .00000 -.08718(7) .00475(19) Uani ? ? 1.00000 ? ?
  O4 .43233(5) .00000 .20060(7) .0062(2) Uani ? ? 1.00000 ? ?
  O5 .26029(5) .00000 .22253(7) .0049(2) Uani ? ? 1.00000 ? ?
  O6 .09558(5) .00000 .27665(7) .0058(2) Uani ? ? 1.00000 ? ?
  O7 .24449(5) .00000 .57618(7) .0051(2) Uani ? ? 1.00000 ? ?
  O8 .39945(5) .00000 .45988(7) .0065(2) Uani ? ? 1.00000 ? ?
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  CU1 .0047(4) .0070(3) .0032(2) .00000 -.0004(2) .00000
  CU2 .0072(5) .0181(9) .0038(3) .0044(6) -.0019(3) -.0022(4)
  V1 .00296(4) .00238(5) .00293(4) .00000 .00054(3) .00000
  V2 .01055(6) .00232(5) .00586(5) .00000 .00573(4) .00000
  V3 .00421(4) .00255(5) .00278(4) .00000 .00078(3) .00000
  O1 .0036(3) .0049(3) .0103(4) .00000 .0007(3) .00000
  O2 .0051(2) .0034(2) .0054(2) .00000 .00106(16) .00000
  O3 .0067(2) .0031(2) .0052(2) .00000 .00283(17) .00000
  O4 .0045(2) .0070(3) .0061(2) .00000 -.00027(17) .00000
  O5 .0063(2) .0044(2) .0041(2) .00000 .00174(16) .00000
  O6 .0065(2) .0070(3) .0043(2) .00000 .00206(17) .00000
  O7 .0076(2) .0035(2) .0045(2) .00000 .00242(17) .00000
  O8 .0056(2) .0081(3) .0049(2) .00000 .00011(17) .00000
_cod_database_code 2100004