#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013377.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_2013377
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  i55
_journal_page_last  i56
_publ_section_title
;
A mixed-valent niobium oxysulfide, La~2~Nb~3~S~2~O~8~
;
loop_
_publ_author_name
  'Cario, Laurent'
  'Kabbour, Houria'
  'Guillot-Deudon, Catherine'
  'Meerschaut, Alain'
_chemical_formula_moiety  'La2 Nb3 O8 S2'
_chemical_formula_sum  'La2 Nb3 O8 S2'
_chemical_formula_iupac  'La2 Nb3 S2 O8'
_chemical_formula_weight  748.67
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P n n m'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  '-x+1/2, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, y, -z'
  'x-1/2, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z-1/2'
_cell_length_a  9.8698(2)
_cell_length_b  11.7941(3)
_cell_length_c  7.66860(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  892.7(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  5.571
_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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  La1 0.20706(2) 0.33944(2) 0.0000 0.00785(6) Uani d S 1 . . La
  La2 0.22535(2) 0.34680(2) -0.5000 0.00781(6) Uani d S 1 . . La
  Nb1 0.0000 0.0000 0.2804(2) 0.01026(19) Uani d SP 0.951(7) . . Nb
  Nb11 0.0000 0.0000 0.222(4) 0.01026(19) Uani d SP 0.049(7) . . Nb
  Nb2 0.13612(2) 0.58326(2) -0.25019(3) 0.00590(7) Uani d . 1 . . Nb
  S1 0.01977(11) 0.13626(10) 0.0000 0.01103(19) Uani d S 1 . . S
  S2 0.51757(11) 0.34708(9) 0.0000 0.01086(19) Uani d S 1 . . S
  O1 0.2864(2) 0.2231(2) -0.2507(3) 0.0098(4) Uani d . 1 . . O
  O2 0.1348(3) 0.5537(3) 0.0000 0.0096(5) Uani d S 1 . . O
  O3 0.3026(2) 0.4744(2) 0.2377(3) 0.0081(4) Uani d . 1 . . O
  O4 -0.0552(2) 0.6044(2) -0.2551(2) 0.0084(4) Uani d . 1 . . O
  O5 0.1487(3) 0.5510(3) -0.5000 0.0088(5) 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
  La1 0.00918(10) 0.00841(11) 0.00597(11) 0.00073(8) 0.000 0.000
  La2 0.00894(10) 0.00833(11) 0.00615(11) 0.00096(8) 0.000 0.000
  Nb1 0.00571(16) 0.01073(19) 0.0143(6) 0.00048(13) 0.000 0.000
  Nb11 0.00571(16) 0.01073(19) 0.0143(6) 0.00048(13) 0.000 0.000
  Nb2 0.00596(11) 0.00642(12) 0.00531(13) -0.00045(8) -0.00005(8) -0.00007(8)
  S1 0.0086(4) 0.0118(5) 0.0128(5) -0.0016(3) 0.000 0.000
  S2 0.0090(4) 0.0111(5) 0.0125(5) 0.0015(3) 0.000 0.000
  O1 0.0112(10) 0.0081(10) 0.0102(10) 0.0029(7) -0.0002(7) -0.0002(7)
  O2 0.0111(13) 0.0120(14) 0.0056(13) 0.0005(11) 0.000 0.000
  O3 0.0066(9) 0.0094(10) 0.0082(10) 0.0008(7) -0.0001(7) 0.0002(7)
  O4 0.0061(8) 0.0107(10) 0.0083(10) 0.0001(7) 0.0003(7) 0.0001(7)
  O5 0.0116(13) 0.0094(13) 0.0055(13) -0.0009(11) 0.000 0.000
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
  La1 O1 . 2.488(2) ?
  La1 O1 6 2.488(2) ?
  La1 O4 2_565 2.552(2) ?
  La1 O4 5_565 2.552(2) ?
  La1 O3 . 2.597(2) ?
  La1 O3 6 2.597(2) ?
  La1 O2 . 2.625(3) ?
  La1 S1 . 3.0265(12) ?
  La1 S2 . 3.0659(11) ?
  La1 Nb2 6 3.5271(7) ?
  La1 Nb2 . 3.5271(7) ?
  La2 O1 . 2.479(2) ?
  La2 O1 6_554 2.479(2) ?
  La2 O5 . 2.524(3) ?
  La2 O4 5_564 2.585(2) ?
  La2 O4 2_565 2.585(2) ?
  La2 O3 6 2.626(2) ?
  La2 O3 1_554 2.626(2) ?
  La2 S1 7_665 2.9127(11) ?
  La2 S2 7_565 3.0716(12) ?
  La2 Nb2 6_554 3.4960(6) ?
  La2 Nb2 . 3.4961(6) ?
  La2 Nb11 7_665 3.675(13) ?
  Nb1 O3 3_545 1.976(2) ?
  Nb1 O3 4_455 1.976(2) ?
  Nb1 S2 7_566 2.4734(15) ?
  Nb1 S2 3_545 2.4734(15) ?
  Nb1 S1 5 2.6917(16) ?
  Nb1 S1 . 2.6918(16) ?
  Nb11 O3 3_545 1.996(5) ?
  Nb11 O3 4_455 1.996(5) ?
  Nb11 S1 5 2.35(2) ?
  Nb11 S1 . 2.35(2) ?
  Nb11 S2 7_566 2.80(2) ?
  Nb11 S2 3_545 2.80(2) ?
  Nb11 La2 3_544 3.675(13) ?
  Nb11 La2 7_566 3.675(13) ?
  Nb2 O1 3_554 1.818(2) ?
  Nb2 O4 . 1.905(2) ?
  Nb2 O2 . 1.9501(6) ?
  Nb2 O5 . 1.9570(7) ?
  Nb2 O3 6 2.088(2) ?
  Nb2 O4 2_565 2.353(2) ?
  Nb2 Nb2 2_565 3.3282(6) ?
  S1 Nb11 5 2.35(2) ?
  S1 Nb1 5 2.6918(16) ?
  S1 La2 7_566 2.9127(11) ?
  S2 Nb1 3 2.4734(15) ?
  S2 Nb1 7_665 2.4734(15) ?
  S2 Nb11 3 2.80(2) ?
  S2 Nb11 7_665 2.80(2) ?
  S2 La2 7_666 3.0716(12) ?
  O1 Nb2 3_544 1.818(2) ?
  O2 Nb2 6 1.9502(6) ?
  O3 Nb1 3 1.976(2) ?
  O3 Nb11 3 1.996(5) ?
  O3 Nb2 6 2.088(2) ?
  O3 La2 1_556 2.626(2) ?
  O4 Nb2 2_565 2.353(2) ?
  O4 La1 5_565 2.552(2) ?
  O4 La2 5_564 2.585(2) ?
  O5 Nb2 6_554 1.9570(7) ?
_cod_database_code 2013377