#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012416.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_2012416
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i6
_journal_page_last  i8
_publ_section_title
;
The mixed oxide MoVAlO~7~
;
loop_
_publ_author_name
  'Galy, Jean'
  "Enjalbert, Ren\'ee"
  'Rozier, Patrick'
  'Millet, Patrice'
_chemical_formula_moiety  'Mo V Al O7'
_chemical_formula_sum  'Al1 Mo1 O7 V1'
_chemical_formula_structural  'Mo V Al O7'
_chemical_formula_iupac  'Mo V Al O7'
_chemical_formula_weight  285.86
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  '-x-1/2, y-1/2, z-1/2'
  'x, -y-1/2, z'
_cell_length_a  12.7360(2)
_cell_length_b  5.3790(4)
_cell_length_c  8.1660(6)
_cell_angle_alpha  90.000(5)
_cell_angle_beta  90.000(4)
_cell_angle_gamma  90.000(4)
_cell_volume  559.43(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.394
_exptl_crystal_density_meas  3.38(2)
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Mo  .35545(3)  .7500  .45506(5)  .00617(14) Uani d S 1 . Mo
  V  .48684(6)  .2500  .06840(9)  .00710(18) Uani d S 1 . V
  Al  .61335(10)  .7500  .26596(16)  .0059(3) Uani d S 1 . Al
  O1  .35102(19)  .4923(5)  .5845(3)  .0151(5) Uani d . 1 . O
  O2  .4738(2)  .7500  .3457(4)  .0137(7) Uani d S 1 . O
  O3  .2482(2)  .7500  .3198(4)  .0120(7) Uani d S 1 . O
  O4  .57056(17)  .5208(4)  .0989(3)  .0092(4) Uani d . 1 . O
  O5  .4065(3)  .2500  .2167(4)  .0178(8) Uani d S 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
  Mo  .00412(18)  .0093(2)  .0051(2)  .000  -.00044(12)  .000
  V  .0087(3)  .0072(4)  .0054(4)  .000  -.0007(3)  .000
  Al  .0050(5)  .0075(6)  .0052(6)  .000  .0005(5)  .000
  O1  .0179(12)  .0142(13)  .0131(12)  .0009(9)  -.0001(9)  .0054(10)
  O2  .0062(13)  .0188(17)  .0161(18)  .000  .0032(13)  .000
  O3  .0061(13)  .0183(17)  .0116(16)  .000  -.0054(12)  .000
  O4  .0111(10)  .0087(10)  .0079(10)  -.0004(8)  -.0038(8)  .0000(8)
  O5  .0204(17)  .0174(18)  .0155(19)  .000  .0067(14)  .000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Mo O1 . 1.744(3) yes
  Mo O1 8_575 1.744(3) no
  Mo O2 . 1.752(3) yes
  Mo O3 . 1.757(3) yes
  V O5 . 1.586(4) yes
  V O4 8_565 1.822(2) no
  V O4 . 1.822(2) yes
  V O4 4_645 1.980(2) yes
  V O4 5_665 1.980(2) no
  V V 5_655 2.9315(6) ?
  V V 5_665 2.9315(6) yes
  V Al 5_665 3.0138(15) yes
  Al O1 4_656 1.843(3) yes
  Al O1 5_666 1.843(3) no
  Al O3 6_656 1.855(3) yes
  Al O2 . 1.893(3) yes
  Al O4 8_575 1.918(2) no
  Al O4 . 1.918(2) yes