#------------------------------------------------------------------------------
#$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $
#$Revision: 34330 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/05/4000586.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_4000586
_journal_name_full 'Chemistry of Materials'
_journal_year      2005
_chemical_formula_sum	'La2 Mo1.25 O8.96 W0.75'
_chemical_formula_structural	'La2 Mo1.25 W0.75 O9'
_chemical_name_structure_type     'beta-La2Mo2O9'
_chemical_formula_weight	679.6181
_cell_length_a	 7.1540(1)
_cell_length_b	 7.1540(1)
_cell_length_c	 7.1540(1)
_cell_angle_alpha	90.000
_cell_angle_beta	90.000
_cell_angle_gamma	90.000
_cell_volume	366.1(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  0.8546(2)  0.8546(2)  0.8546(2)  1.000 4 a 0 d
Mo Mo  0.1664(4)  0.1664(4)  0.1664(4)  0.625 4 a 0 d
W W  0.1664(4)  0.1664(4)  0.1664(4)  0.375 4 a 0 d
O1 O  0.3092(4)  0.3092(4)  0.3092(4)  1.000 4 a 0 d
O2 O  0.9945(5)  0.1748(10)  0.3465(8)  0.69(1) 12 b 0 d
O3 O  0.8813(12)  0.6129(39)  0.5586(9)  0.47(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  0.0215(4)  0.0215(4)  0.0215(4)  0.0016(5)  0.0016(5)  0.0016(5)
Mo  0.0233(4)  0.0233(4)  0.0233(4) -0.0076(5) -0.0076(5) -0.0076(5)
W  0.0233(4)  0.0233(4)  0.0233(4) -0.0076(5) -0.0076(5) -0.0076(5)
O1  0.0296(8)  0.0296(8)  0.0296(8)  0.0009(6)  0.0009(6)  0.0009(6)
O2  0.00432(64)  0.05653(241)  0.03369(136)  0.01080(92)  0.0073(12) -0.0008(19)
O3  0.0225(33)  0.4610(271)  0.0263(22)  0.0900(78)  0.0017(15)  0.0245(59)
_cod_database_code 4000586