#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008741.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_1008741
_chemical_name_systematic          'Hydrogen niobium selenide (0.07/1/2)'
_chemical_formula_structural       'H0.07 Nb Se2'
_chemical_formula_sum            'H0.07 Nb Se2'
_[local]_cod_chemical_formula_sum_orig 'H.07 Nb Se2'
_publ_section_title
;
X-ray and neutron diffraction studies of the formation and structure of
hydrogen intercalated 2H - Nb Se2 phases
;
loop_
_publ_author_name
  'Kulikov, L M'
  'Semjonov-Kobzar, A A'
  'Antonova, M M'
  'Chechovsky, A A'
  'Akselrud, L G'
  'Skolozdra, R V'
  'Fruchart, D'
  'Soubeyroux, J L'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    244
_journal_year                      1996
_journal_page_first                11
_journal_page_last                 15
_cell_length_a                     3.4461(1)
_cell_length_b                     3.4461(1)
_cell_length_c                     12.5810(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       129.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  'x-y,-y,-z'
  '-x,y-x,-z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
  '-y,-x,1/2-z'
  'y-x,y,1/2-z'
  'x,x-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nb4+   4.000
  Se2-  -2.000
  H0     0.000
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   Nb4+   2 c 0.3333 0.6667 0.25 1.  0 d
  Se1   Se2-   4 f 0.3333 0.6667 0.6155(2) 1.  0 d
  H1    H0    24 l -1. -1. -1. 0.0058  0 dum
_refine_ls_R_factor_all            0.094