#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012854.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_2012854
_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 Mo5 O13'
_chemical_formula_structural  'K Mo5 O13'
_chemical_formula_iupac  'K Mo5 O13'
_chemical_formula_weight  726.79
_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  6.6027(10)
_cell_length_b  8.9552(10)
_cell_length_c  16.844(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  996.0(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  4.847
_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
  Mo1 0.0000 0.0000 0.5000 0.0048(2) Uani d S 1 . . Mo
  Mo2 0.0000 0.23165(7) 0.36166(4) 0.0048(2) Uani d S 1 . . Mo
  Mo3 0.0000 0.38575(7) 0.57726(4) 0.0049(2) Uani d S 1 . . Mo
  K 0.0000 0.1278(4) 0.7500 0.0309(8) Uani d S 1 . . K
  O1 0.0000 0.1878(13) 0.2500 0.023(2) Uani d S 1 . . O
  O2 0.2035(9) 0.2732(6) 0.6322(3) 0.0223(11) Uani d . 1 . . O
  O3 -0.3110(12) 0.0000 0.5000 0.0195(14) Uani d S 1 . . O
  O4 0.0000 0.2256(8) 0.4907(5) 0.0202(15) Uani d S 1 . . O
  O5 0.0000 0.5535(8) 0.6499(5) 0.0213(15) Uani d S 1 . . O
  O6 0.0000 0.0147(8) 0.3869(4) 0.0205(15) 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
  Mo1 0.0062(4) 0.0046(4) 0.0035(4) 0.000 0.000 0.0007(3)
  Mo2 0.0064(3) 0.0041(3) 0.0038(3) 0.000 0.000 0.0002(2)
  Mo3 0.0064(4) 0.0042(3) 0.0042(3) 0.000 0.000 0.0003(2)
  K 0.047(2) 0.0259(17) 0.0192(16) 0.000 0.000 0.000
  O1 0.030(6) 0.028(6) 0.012(4) 0.000 0.000 0.000
  O2 0.025(3) 0.022(2) 0.020(2) 0.001(2) -0.004(2) 0.0027(19)
  O3 0.023(3) 0.020(3) 0.015(3) 0.000 0.000 0.003(3)
  O4 0.026(4) 0.017(3) 0.018(4) 0.000 0.000 0.001(3)
  O5 0.030(4) 0.014(3) 0.020(3) 0.000 0.000 0.001(3)
  O6 0.032(4) 0.016(3) 0.013(3) 0.000 0.000 0.002(3)
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
  Mo1 O6 9_556 1.909(7) y
  Mo1 O4 9_556 2.026(7) y
  Mo1 O3 9_556 2.054(8) y
  Mo1 Mo2 9_556 3.1198(7) y
  Mo2 O1 . 1.921(3) y
  Mo2 O5 9_566 1.934(7) y
  Mo2 O2 13_556 1.961(6) y
  Mo2 O6 . 1.989(7) y
  Mo2 O4 . 2.174(8) y
  Mo3 O2 . 1.917(5) y
  Mo3 O5 . 1.937(8) y
  Mo3 O4 . 2.046(8) y
  Mo3 O3 5 2.073(5) y
  K O6 2 2.636(7) y
  K O2 10_557 2.727(6) y
  K O1 9_556 2.826(12) y