#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008849.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_2008849
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1197
_journal_page_last  1199
_publ_section_title
;
Cs~3~NbSe~4~
;
loop_
_publ_author_name
  'Krause, Oliver'
  'N\"ather, Christian'
  'Bensch, Wolfgang'
_chemical_formula_sum  'Cs3 Nb Se4'
_chemical_formula_weight  807.48
_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, y+1/2, -z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z'
  '-x-1/2, y-1/2, z-1/2'
_cell_length_a  10.293(2)
_cell_length_b  11.909(2)
_cell_length_c  10.252(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1256.7(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  4.268
_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
  Nb 0.22072(7) 1/4 0.48176(6) 0.02341(17) Uani d S 1 . . Nb
  Se1 0.20648(10) 1/4 0.24971(8) 0.0334(2) Uani d S 1 . . Se
  Cs1 0.04599(4) 0.54173(4) 0.70678(4) 0.03477(14) Uani d . 1 . . Cs
  Cs2 0.14774(7) 1/4 0.90911(6) 0.0497(2) Uani d S 1 . . Cs
  Se2 0.00504(9) 1/4 0.57121(8) 0.0308(2) Uani d S 1 . . Se
  Se3 0.33211(8) 0.41657(8) 0.54877(8) 0.0433(2) Uani d . 1 . . Se
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
  Nb 0.0225(3) 0.0260(4) 0.0217(3) 0 -0.0009(2) 0
  Se1 0.0376(5) 0.0373(5) 0.0253(4) 0 0.0001(3) 0
  Cs1 0.0381(2) 0.0282(2) 0.0380(2) 0.00121(18) 0.00112(15) -0.00096(16)
  Cs2 0.0384(4) 0.0759(6) 0.0347(3) 0 -0.0066(2) 0
  Se2 0.0249(4) 0.0368(5) 0.0305(4) 0 0.0032(3) 0
  Se3 0.0380(4) 0.0451(5) 0.0468(4) -0.0115(3) 0.0018(3) -0.0151(3)
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
  Nb Se1 . 2.3834(12) y
  Nb Se3 . 2.3920(9) y
  Nb Se3 7_565 2.3920(9) n
  Nb Se2 . 2.4019(12) y
  Nb Cs1 3_546 4.1742(9) n
  Nb Cs1 5_566 4.1742(9) n
  Nb Cs2 . 4.4452(13) n
  Nb Cs1 8_655 4.4570(9) n
  Nb Cs1 2_564 4.4570(9) n
  Nb Cs2 6_657 4.5354(13) n
  Nb Cs1 . 4.5417(8) n
  Nb Cs1 7_565 4.5417(8) n
  Se1 Cs2 1_554 3.5438(13) n
  Se1 Cs1 2_564 3.5829(10) n
  Se1 Cs1 8_655 3.5829(10) n
  Se1 Cs1 3_546 3.6198(10) n
  Se1 Cs1 5_566 3.6198(10) n
  Cs1 Se1 2_565 3.5829(10) y
  Cs1 Se1 5_566 3.6199(10) y
  Cs1 Se3 6_557 3.6536(10) y
  Cs1 Se3 . 3.6769(10) y
  Cs1 Se3 2_565 3.7567(11) y
  Cs1 Se2 . 3.7656(8) y
  Cs1 Se2 5_566 3.8144(9) y
  Cs1 Nb 5_566 4.1742(9) n
  Cs1 Cs2 . 4.1797(8) n
  Cs1 Cs1 5_566 4.4565(12) n
  Cs1 Nb 2_565 4.4570(9) n
  Cs2 Se1 1_556 3.5438(13) y
  Cs2 Se2 6_657 3.6833(13) y
  Cs2 Se2 . 3.7627(12) y
  Cs2 Se3 4_456 3.8309(12) y
  Cs2 Se3 6_557 3.8309(12) y
  Cs2 Cs1 7_565 4.1797(8) n
  Cs2 Se3 2_565 4.2261(12) n
  Cs2 Se3 8_656 4.2261(12) n
  Cs2 Nb 6_557 4.5354(13) n
  Cs2 Cs1 2_565 5.0401(9) n
  Se2 Cs2 6_557 3.6833(14) n
  Se2 Cs1 7_565 3.7656(8) n
  Se2 Cs1 3_546 3.8144(9) n
  Se2 Cs1 5_566 3.8144(9) n
  Se3 Cs1 6_657 3.6536(10) n
  Se3 Cs1 2_564 3.7567(11) n
  Se3 Cs2 6_657 3.8309(12) n
  Se3 Cs2 2_564 4.2261(12) n