#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012855.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_2012855
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i106
_journal_page_last  i108
_publ_section_title
;
KMo~5~O~13~ and KNb~1.76~Sb~3.24~O~13~
;
loop_
_publ_author_name
  'Ftini, Mohamed Mongi'
  'Krifa, Mohamed'
  'Amor, Haddad'
_chemical_formula_sum  'K Nb1.76 O13 Sb3.24'
_chemical_formula_structural  'K Nb1.76 Sb3.24 O13'
_chemical_formula_iupac  'K Nb1.76 Sb3.24 O13'
_chemical_formula_weight  804.67
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-x, y, z'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, -y+1/2, z+1/2'
  '-x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z+1/2'
  '-x, -y, -z'
  'x, y, -z-1/2'
  'x, -y, -z'
  '-x, y, -z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, y+1/2, -z-1/2'
  'x+1/2, -y+1/2, -z'
  '-x+1/2, y+1/2, -z-1/2'
_cell_length_a  6.6970(10)
_cell_length_b  9.0270(10)
_cell_length_c  17.047(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1030.6(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  5.186
_diffrn_ambient_temperature  293(2)
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
  Sb1 0.0000 0.0000 0.5000 0.01077(19) Uani d S 1 . . Sb
  Nb2 0.0000 0.230(4) 0.359(4) 0.0131(12) Uani d SP 0.44(4) . . Nb
  Sb2 0.0000 0.227(2) 0.364(2) 0.0131(12) Uani d SP 0.56(3) . . Sb
  Nb3 0.0000 0.3735(14) 0.5748(12) 0.0102(6) Uani d SP 0.44(3) . . Nb
  Sb3 0.0000 0.3911(11) 0.5762(7) 0.0102(6) Uani d SP 0.56(3) . . Sb
  K 0.0000 0.1318(2) 0.7500 0.0264(5) Uani d S 1 . . K
  O1 0.0000 0.1933(6) 0.2500 0.0120(11) Uani d S 1 . . O
  O2 0.2051(4) 0.2846(3) 0.63116(15) 0.0112(5) Uani d . 1 . . O
  O3 -0.3078(6) 0.0000 0.5000 0.0096(7) Uani d S 1 . . O
  O4 0.0000 0.2240(4) 0.4895(2) 0.0099(8) Uani d S 1 . . O
  O5 0.0000 0.5611(4) 0.6419(2) 0.0119(8) Uani d S 1 . . O
  O6 0.0000 0.0126(4) 0.3873(2) 0.0082(7) Uani d S 1 . . O
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
  Sb1 0.0109(3) 0.0106(3) 0.0108(3) 0.000 0.000 0.00117(16)
  Nb2 0.0155(2) 0.0081(7) 0.016(4) 0.000 0.000 0.0012(12)
  Sb2 0.0155(2) 0.0081(7) 0.016(4) 0.000 0.000 0.0012(12)
  Nb3 0.0107(3) 0.0040(18) 0.0158(4) 0.000 0.000 -0.0022(12)
  Sb3 0.0107(3) 0.0040(18) 0.0158(4) 0.000 0.000 -0.0022(12)
  K 0.0516(14) 0.0160(8) 0.0115(8) 0.000 0.000 0.000
  O1 0.014(3) 0.010(2) 0.013(3) 0.000 0.000 0.000
  O2 0.0089(12) 0.0106(11) 0.0140(12) 0.0002(10) -0.0004(10) 0.0010(9)
  O3 0.0071(17) 0.0101(15) 0.0115(17) 0.000 0.000 0.0027(12)
  O4 0.0137(19) 0.0089(18) 0.0071(16) 0.000 0.000 0.0002(13)
  O5 0.020(2) 0.0033(16) 0.0126(17) 0.000 0.000 -0.0003(13)
  O6 0.0135(18) 0.0051(16) 0.0062(16) 0.000 0.000 0.0016(12)
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
  Sb1 O6 . 1.924(4) y
  Sb1 O4 9_556 2.030(4) y
  Sb1 O3 . 2.061(4) y
  Nb2 O1 . 1.89(6) y
  Nb2 O5 9_566 1.89(4) y
  Nb2 O2 15_456 1.987(6) y
  Nb2 O6 . 2.02(4) y
  Nb2 O4 . 2.22(6) y
  Sb2 O5 9_566 1.92(2) y
  Sb2 O1 . 1.96(3) y
  Sb2 O6 . 1.98(2) y
  Sb2 O2 15_456 1.980(3) y
  Sb2 O4 . 2.14(3) y
  Nb3 O2 3 1.858(12) y
  Nb3 O4 . 1.984(17) y
  Nb3 O5 . 2.044(15) y
  Nb3 O3 13_456 2.142(14) y
  Sb3 O5 . 1.900(11) y
  Sb3 O2 3 1.921(8) y
  Sb3 O3 13_456 2.076(9) y
  Sb3 O4 . 2.112(11) y
  K O6 9_556 2.679(4) y
  K O2 10_557 2.810(3) y
  K O1 9_556 2.935(6) y