#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1009068.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_1009068
_chemical_name_systematic          'Zirconium silicide selenide (2/1.9/1.99)'
_chemical_formula_structural       'Zr2 Si1.9 Se1.99'
_chemical_formula_analytical       'Zr2 Si1.8 Se1.94'
_chemical_formula_sum              'Se1.99 Si1.9 Zr2'
_publ_section_title
;
Non-stoechiometrie du silicoseleniure de zirconium
;
loop_
_publ_author_name
  'Jeannin, Y'
  'Mosset, A'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_coden_ASTM                JCOMAH
_journal_volume                    27
_journal_year                      1971
_journal_page_first                237
_journal_page_last                 242
_cell_length_a                     3.624(5)
_cell_length_b                     3.624(5)
_cell_length_c                     8.360(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       109.8
_cell_formula_units_Z              1
_exptl_crystal_density_meas        5.81
_symmetry_space_group_name_H-M     'P 4/n m m S'
_symmetry_Int_Tables_number        129
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,-z'
  '-x,y,z'
  'x,-y,z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2-y,-z'
  '-y,x,-z'
  'y,-x,-z'
  '1/2-y,1/2+x,z'
  '1/2+y,1/2-x,z'
  'y,x,-z'
  '-y,-x,-z'
  '1/2+y,1/2+x,z'
  '1/2-y,1/2-x,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Zr0    0.000
  Se0    0.000
  Si0    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
  Zr1   Zr0    2 c 0. 0.5 0.2574(1) 1.  0 d
  Se1   Se0    2 c 0. 0.5 0.6219(1) 0.995(10)  0 d
  Si1   Si0    2 a 0. 0. 0. 0.950(25)  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Zr1   0.0051(5) 0. 0. 0.0051(5) 0. 0.0065(6)
  Se1   0.0065(6) 0. 0. 0.0065(6) 0. 0.0089(7)
  Si1   0.0056(12) 0. 0. 0.0056(12) 0. 0.0043(18)
_refine_ls_R_factor_all            0.046