#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100220.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_2100220
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  400
_journal_page_last  406
_publ_section_title
;
Second coordination sphere interactions in modulated structures.
;
loop_
_publ_author_name
  'Alla Arakcheeva'
  'Gervais Chapuis'
  'Vaclav Petricek'
  'Vladimir Morozov'
_chemical_formula_moiety
;
K5Yb(MoO4)4
;
_chemical_formula_sum  'K5 Mo4 O16 Yb1'
_chemical_formula_weight  1008.3
_symmetry_cell_setting  monoclinic
-symmetry-space_group_name_H-M   '?P?'
_cell_length_a  10.4054(16)
_cell_length_b  6.1157(12)
_cell_length_c  19.7751(18)
_cell_angle_alpha  90
_cell_angle_beta  136.625(10)
_cell_angle_gamma  90
_cell_volume  864.2(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  3.8733(13)
_diffrn_ambient_temperature  293
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
  Yb1 0 0 0 0.0144(4) Uani d . 1 . . Yb
  K1 0 0 0 0.0144(4) Uani d . 1 . . K
  K2a 0.6167(3) 0 0.21389(15) 0.0319(14) Uani d . 1 . . K
  K2b 0.5657(10) 0 0.1801(6) 0.0319(14) Uani d . 1 . . K
  Mo1a 0.21154(11) 0 0.40572(6) 0.0143(5) Uani d . 1 . . Mo
  O1a 0.2335(6) 0.2327(7) 0.3657(3) 0.028(3) Uani d . 1 . . O
  O2a 0.0045(8) 0 0.3710(5) 0.031(5) Uani d . 1 . . O
  O3a 0.3788(9) 0 0.5258(5) 0.030(5) Uani d . 1 . . O
  Mo1b 0.1510(5) 0 0.3784(3) 0.0143(5) Uani d . 1 . . Mo
  O1b 0.2413(8) -0.2327(7) 0.3763(4) 0.028(4) Uani d . 1 . . O
  O2b 0.1858(11) 0 0.4778(5) 0.031(5) Uani d . 1 . . O
  O3b -0.0750(11) 0 0.2803(5) 0.030(5) Uani d . 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
_atom_site_aniso_type_symbol
  Yb1 0.0165(3) 0.0131(3) 0.0167(3) 0 0.0130(3) 0 Yb
  K1 0.0165(3) 0.0131(3) 0.0167(3) 0 0.0130(3) 0 K
  K2a 0.0276(10) 0.0377(11) 0.0235(11) 0 0.0164(9) 0 K
  K2b 0.0276(10) 0.0377(11) 0.0235(11) 0 0.0164(9) 0 K
  Mo1a 0.0161(3) 0.0148(3) 0.0163(3) 0 0.0132(3) 0 Mo
  O1a 0.025(2) 0.028(2) 0.025(3) -0.0009(17) 0.016(2) 0.0049(18) O
  O2a 0.025(3) 0.040(3) 0.029(4) 0 0.020(3) 0 O
  O3a 0.035(4) 0.034(4) 0.027(3) 0 0.024(3) 0 O
  Mo1b 0.0157(4) 0.0148(3) 0.0166(3) 0 0.0131(3) 0 Mo
  O1b 0.025(3) 0.028(2) 0.0244(18) 0.006(2) 0.016(2) 0.0002(15) O
  O2b 0.029(5) 0.040(3) 0.026(2) 0 0.021(3) 0 O
  O3b 0.025(5) 0.034(4) 0.034(3) 0 0.023(3) 0 O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
  Yb1 O1a . 13_444 yes
  Yb1 O1a . 15_555 yes
  Yb1 O1a . 14_545 yes
  Yb1 O1a . 16_454 yes
  Yb1 O2a . 9_554 yes
  Yb1 O2a . 11_555 yes
  Yb1 O1b . 13_454 yes
  Yb1 O1b . 15_545 yes
  Yb1 O1b . 14_555 yes
  Yb1 O1b . 16_444 yes
  Yb1 O2b . 9_554 yes
  Yb1 O2b . 11_555 yes
  K1 O1a . 13_444 yes
  K1 O1a . 15_555 yes
  K1 O1a . 14_545 yes
  K1 O1a . 16_454 yes
  K1 O2a . 9_554 yes
  K1 O2a . 11_555 yes
  K1 O1b . 13_454 yes
  K1 O1b . 15_545 yes
  K1 O1b . 14_555 yes
  K1 O1b . 16_444 yes
  K2a O1a . 5_545 yes
  K2a O1a . 8_555 yes
  K2a O2a . 1_655 yes
  K2a O3a . 9_554 yes
  K2a O1b . 5_555 yes
  K2a O1b . 15_545 yes
  K2a O1b . 14_555 yes
  K2a O1b . 8_545 yes
  K2a O3b . 1_655 yes
  K2a O3b . 15_545 yes
  K2a O3b . 15_555 yes
  K2b O2a . 1_655 yes
  K2b O1b . 11_655 yes
  K2b O1b . 10_655 yes
  Mo1a O1a . . yes
  Mo1a O1a . 4_555 yes
  Mo1a O2a . . yes
  Mo1a O3a . . yes
  Mo1b O1b . . yes
  Mo1b O1b . 4_555 yes
  Mo1b O2b . . yes
  Mo1b O3b . . yes