#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1009037.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_1009037
_chemical_name_systematic          'Niobium selenide (1/3)'
_chemical_formula_structural       'Nb Se3'
_chemical_formula_sum              'Nb Se3'
_publ_section_title
;
Charge density waves in Nb Se3 at 145 K: Crystal structures x-ray and
electron diffraction studies
;
loop_
_publ_author_name
  'Hodeau, J L'
  'Marezio, M'
  'Roucau, C'
  'Ayroles, R'
  'Meerschaut, A'
  'Rouxel, J'
  'Monceau, P'
_journal_name_full                 'Journal of Physics C'
_journal_coden_ASTM                JPSOAW
_journal_volume                    11
_journal_year                      1978
_journal_page_first                4117
_journal_page_last                 4134
_cell_length_a                     10.009(1)
_cell_length_b                     3.4805(6)
_cell_length_c                     15.629(2)
_cell_angle_alpha                  90
_cell_angle_beta                   109.47(1)
_cell_angle_gamma                  90
_cell_volume                       513.3
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nb5+   5.000
  Se2-  -2.000
  Se1-  -1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Nb1   Nb5+   2 e 0.6532(3) 0.25 0.1185(2) 1.  0 d
  Nb2   Nb5+   2 e 0.3162(3) 0.75 0.2059(2) 1.  0 d
  Nb3   Nb5+   2 e 0.2942(3) 0.25 0.4613(2) 1.  0 d
  Se1   Se2-   2 e 0.4421(3) 0.75 0.0665(2) 1.  0 d
  Se2   Se2-   2 e 0.8344(3) 0.75 0.0877(2) 1.  0 d
  Se3   Se2-   2 e 0.8035(3) 0.75 0.2390(2) 1.  0 d
  Se4   Se2-   2 e 0.1644(3) 0.25 0.0869(2) 1.  0 d
  Se5   Se2-   2 e 0.1788(3) 0.25 0.2759(2) 1.  0 d
  Se6   Se2-   2 e 0.5273(3) 0.25 0.2488(2) 1.  0 d
  Se7   Se1-   2 e 0.0826(3) 0.75 0.4246(2) 1.  0 d
  Se8   Se2-   2 e 0.4441(3) 0.75 0.4054(2) 1.  0 d
  Se9   Se1-   2 e 0.2443(3) 0.75 0.5755(2) 1.  0 d
_refine_ls_R_factor_all            0.046