#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1005000.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_1005000
_chemical_name_systematic          'Pentayttrium dimolybdenum dodecaoxide'
_chemical_formula_structural       'Y5 Mo2 O12'
_chemical_formula_sum              'Mo2 O12 Y5'
_publ_section_title
;
Structure and properties of Y~5~Mo~2~O~12~ and Gd~5~Mo~2~O~12~: Valence
oxides with structurally equivalent molybdenum atoms
;
loop_
_publ_author_name
  'Torardi, C C'
  'Fecketter, C'
  'McCarroll, W H'
  'DiSalvo, F J'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    60
_journal_year                      1985
_journal_page_first                332
_journal_page_last                 342
_cell_length_a                     12.2376(7)
_cell_length_b                     5.7177(8)
_cell_length_c                     7.4835(5)
_cell_angle_alpha                  90
_cell_angle_beta                   108.034(5)
_cell_angle_gamma                  90
_cell_volume                       497.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo4+   4.500
  Y3+    3.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Mo1   Mo4+   4 g 0. 0.7183(1) 0. 1.  0 d
  Y1    Y3+    4 i 0.19364(6) 0. 0.36027(9) 1.  0 d
  Y2    Y3+    4 i 0.81488(8) 0. 0.17640(9) 1.  0 d
  Y3    Y3+    2 d 0. 0.5 0.5 1.  0 d
  O1    O2-    8 j 0.6630(3) 0.2544(7) 0.0818(5) 1.  0 d
  O2    O2-    8 j 0.8454(3) 0.7513(7) 0.4245(5) 1.  0 d
  O3    O2-    4 i 0.5002(4) 0. 0.7971(7) 1.  0 d
  O4    O2-    4 i 0.0006(4) 0. 0.1816(7) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
  Mo1   0.21(2) 0. -0.02(1) 0.43(1) 0. 0.20(2)
  Y1    0.25(5) 0. -0.07(2) 0.37(2) 0. 0.20(2)
  Y2    0.23(2) 0. 0.03(2) 0.42(2) 0. 0.34(2)
  Y3    0.28(3) 0. -0.02(3) 0.64(4) 0. 0.18(3)
  O1    0.21(11) 0.03(11) 0.06(10) 0.71(14) -0.02(11) 0.49(12)
  O2    0.5(1) 0.1(1) .0(1) 0.4(1) 0.1(1) 0.4(1)
  O3    0.7(2) 0. 0.2(1) 0.8(2) 0. 0.3(2)
  O4    0.3(2) 0. 0.1(1) 0.6(2) 0. 0.2(2)
_refine_ls_R_factor_all            0.058