#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008226.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_2008226
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  271
_journal_page_last  273
_publ_section_title
;
Pentalead Tris(vanadate) Iodide, a Defect Vanadinite-Type Compound.
;
loop_
_publ_author_name
  ' Fabienne Audubert'
  ' Jean-Michel Savariault'
  ' Jean-Louis Lacout'
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  271
_journal_page_last  273
_publ_section_title
;
Pentalead Tris(vanadate) Iodide, a Defect Vanadinite-Type Compound.
;
loop_
_publ_author_name
  ' Fabienne Audubert'
  ' Jean-Michel Savariault'
  ' Jean-Louis Lacout'
_chemical_name_common  'pentalead tris(vanadate) iodide'
_chemical_formula_moiety  'I1.7 O24 Pb9.85 V6'
_chemical_formula_sum  'I1.7 O24 Pb9.85 V6'
_chemical_formula_iupac  'Pb9.85 (VO4)6 I1.7'
_chemical_formula_weight  2946.29
_symmetry_cell_setting  hexagonal
_symmetry_space_group_name_H-M  'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-y, x-y, z'
  '-x+y, -x, z'
  'y, -x+y, z+1/2'
  'x-y, x, z+1/2'
  '-x, -y, -z'
  'x, y, -z-1/2'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-y, x-y, -z-1/2'
  '-x+y, -x, -z-1/2'
_cell_length_a  10.422(5)
_cell_length_b  10.422(5)
_cell_length_c  7.467(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  702.4(6)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  6.965
_diffrn_ambient_temperature  293(2)
_refine_ls_wR_factor_obs  0.0783
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Pb1 0.3333 0.6667 -0.00970(14) 0.0190(2) Uani d SP 0.982(8) . . Pb
  Pb2 0.00136(12) 0.26525(11) 0.2776(4) 0.0213(6) Uani d P 0.493(4) . . Pb
  V 0.3819(4) 0.4103(4) 0.2500 0.0114(7) Uani d S 1 . . V
  O1 0.5014(18) 0.3363(18) 0.2500 0.028(4) Uani d S 1 . . O
  O2 0.479(2) 0.6016(19) 0.2500 0.042(5) Uani d S 1 . . O
  O31 0.243(4) 0.333(6) 0.101(5) 0.044(10) Uani d P 0.50 . . O
  O32 0.294(4) 0.383(6) 0.041(5) 0.044(10) Uani d P 0.50 . . O
  I 0.027(2) 0.028(2) -0.0210(12) 0.014(3) Uiso d P 0.142(4) . . I
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
  Pb1 0.0207(3) 0.0207(3) 0.0157(5) 0.01036(15) 0.000 0.000
  Pb2 0.0216(5) 0.0155(4) 0.0279(18) 0.0102(4) -0.0014(6) -0.0033(6)
  V 0.0098(15) 0.0088(15) 0.0162(17) 0.0052(13) 0.000 0.000
  O1 0.029(9) 0.026(9) 0.039(10) 0.022(8) 0.000 0.000
  O2 0.020(9) 0.021(9) 0.088(17) 0.013(7) 0.000 0.000
  O31 0.030(19) 0.07(3) 0.05(2) 0.03(2) -0.015(13) -0.04(2)
  O32 0.030(19) 0.07(3) 0.05(2) 0.03(2) -0.015(13) -0.04(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Pb1 O1 9_565 2.498(11) ?
  Pb1 O1 10 2.498(11) y
  Pb1 O1 7_665 2.498(11) ?
  Pb1 O2 3_665 2.751(12) ?
  Pb1 O2 4_565 2.751(12) ?
  Pb1 O2 . 2.751(12) Y
  Pb1 O31 . 3.23(3) y
  Pb1 O32 . 2.80(3) y
  Pb1 O32 3_665 2.80(3) ?
  Pb1 O32 4_565 2.80(3) ?
  Pb1 Pb1 8 3.589(3) ?
  Pb2 Pb2 8_556 0.412(5) ?
  Pb2 O32 6 2.26(4) y
  Pb2 O2 4_565 2.316(18) y
  Pb2 O31 8_556 2.43(3) y
  Pb2 O31 6 2.56(4) y
  Pb2 O31 . 2.61(3) y
  Pb2 O31 10 2.95(4) y
  Pb2 O32 . 3.18(3) y
  Pb2 O32 10 2.63(4) y
  Pb2 O32 8_556 2.98(3) y
  Pb2 I 6 2.894(10) y
  Pb2 I 8_556 3.19(3) y
  Pb2 I 5 3.27(3) y
  Pb2 I 10 3.128(10) y
  Pb2 I 11_556 3.20(3) y
  Pb2 I 2 3.28(3) y
  Pb2 I . 3.44(3) y
  Pb2 I 3 3.45(3) y
  Pb2 I 9 3.48(3) y
  Pb2 I 7 3.49(3) y
  V O31 . 1.68(4) y
  V O31 8_556 1.68(4) y
  V O2 . 1.727(17) y
  V O32 . 1.76(4) y
  V O32 8_556 1.76(4) y
  V O1 . 1.762(15) y
  O31 O32 . 0.69(6) ?
  I I 10 0.424(17) ?
  I I 9 0.424(17) ?
  I I 4 0.493(12) ?
  I I 3 0.493(12) ?
  I I 7 0.651(18) ?
  I I 8_554 3.419(12) ?
  I I 11_554 3.455(13) ?
  I I 12_554 3.455(13) ?