#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000588.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_4000588
_journal_name_full 'Chemistry of Materials'
_journal_year      2005
_chemical_formula_sum	'La2 Mo0.8 O8.96 W1.2'
_chemical_formula_structural	'La2 Mo0.8 W1.2 O9'
_chemical_name_structure_type     'beta-La2Mo2O9'
_chemical_formula_weight	719.1776
_cell_length_a	 7.1459(1)
_cell_length_b	 7.1459(1)
_cell_length_c	 7.1459(1)
_cell_angle_alpha	90.000
_cell_angle_beta	90.000
_cell_angle_gamma	90.000
_cell_volume	364.9(0)
_cell_formula_units_Z	2
_symmetry_int_tables_number	198
_symmetry_space_group_name_H-M	'P 21 3'
_symmetry_space_group_name_Hall	'P_2ac_2ab_3'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x, y, z'
  2	'z, x, y'
  3	'y, z, x'
  4	'-y+1/2, -z, x+1/2'
  5	'z+1/2, -x+1/2, -y'
  6	'-y, z+1/2, -x+1/2'
  7	'-z+1/2, -x, y+1/2'
  8	'-z, x+1/2, -y+1/2'
  9	'y+1/2, -z+1/2, -x'
  10	'-x+1/2, -y, z+1/2'
  11	'x+1/2, -y+1/2, -z'
  12	'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
La La  0.8549(2)  0.8549(2)  0.8549(2)  1.000 4 a 0 d
Mo Mo  0.1646(4)  0.1646(4)  0.1646(4)  0.400 4 a 0 d
W W  0.1646(4)  0.1646(4)  0.1646(4)  0.600 4 a 0 d
O1 O  0.3081(3)  0.3081(3)  0.3081(3)  1.000 4 a 0 d
O2 O  0.9938(4)  0.1734(8)  0.3461(6)  0.65(1) 12 b 0 d
O3 O  0.8805(11)  0.6145(26)  0.5624(7)  0.51(1) 12 b 0 d
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
La  0.0218(4)  0.0218(4)  0.0218(4)  0.0020(4)  0.0020(4)  0.0020(4)
Mo  0.0247(4)  0.0247(4)  0.0247(4) -0.0091(4) -0.0091(4) -0.0091(4)
W  0.0247(4)  0.0247(4)  0.0247(4) -0.0091(4) -0.0091(4) -0.0091(4)
O1  0.0294(6)  0.0294(6)  0.0294(6)  0.0014(5)  0.0014(5)  0.0014(5)
O2  0.0036(5)  0.0519(18)  0.0329(12) -0.0104(8)  0.0064(10) -0.0051(14)
O3  0.0328(31)  0.4400(195)  0.0304(19)  0.1057(66) -0.0026(14)  0.0056(46)