data_4000585
_journal_name_full 'Chemistry of Materials'
_journal_year      2005
_chemical_formula_sum	'La2 Mo1.5 O8.96 W0.5'
_chemical_formula_structural	'La2 Mo1.5 W0.5 O9'
_chemical_name_structure_type     'beta-La2Mo2O9'
_chemical_formula_weight	657.6406
_cell_length_a	 7.1589(7)
_cell_length_b	 7.1589(7)
_cell_length_c	 7.1589(7)
_cell_angle_alpha	90.000
_cell_angle_beta	90.000
_cell_angle_gamma	90.000
_cell_volume	366.9(1)
_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  0.8544(2)  0.8544(2)  0.8544(2)  1.000 4 a 0 d
Mo Mo  0.1657(4)  0.1657(4)  0.1657(4)  0.750 4 a 0 d
W W  0.1657(4)  0.1657(4)  0.1657(4)  0.250 4 a 0 d
O1 O  0.3093(4)  0.3093(4)  0.3093(4)  1.000 4 a 0 d
O2 O  0.9948(4)  0.1729(9)  0.3454(7)  0.67(1) 12 b 0 d
O3 O  0.8798(11)  0.6148(33)  0.5607(9)  0.49(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  0.0226(4)  0.0226(4)  0.0226(4)  0.0022(5)  0.0022(5)  0.0022(5)
Mo  0.0221(4)  0.0221(4)  0.0221(4) -0.0067(4) -0.0067(4) -0.0067(4)
W  0.0221(4)  0.0221(4)  0.0221(4) -0.0067(4) -0.0067(4) -0.0067(4)
O1  0.0286(7)  0.0286(7)  0.0286(7)  0.0003(5)  0.0003(5)  0.0003(5)
O2  0.0038(6)  0.05403(210)  0.0347(13) -0.0105(8)  0.0086(10) -0.0023(18)
O3  0.0242(30)  0.4413(240)  0.0316(21)  0.0899(70) -0.0010(14)  0.0159(53)