data_global
_amcsd_formula_title 'Se1.99 Si1.9 Zr2'
loop_
_publ_author_name
'Jeannin Y'
'Mosset A'
_journal_name_full 'Journal of the Less-Common Metals'
_journal_volume 27 
_journal_year 1971
_journal_page_first 237
_journal_page_last 242
_publ_section_title
;
 Non-stoechiometrie du silicoseleniure de zirconium
 _cod_database_code 1009068
;
_database_code_amcsd 0016929
_chemical_formula_sum 'Zr Se.995 Si.95'
_cell_length_a 3.624
_cell_length_b 3.624
_cell_length_c 8.360
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 109.795
_exptl_crystal_density_diffrn      5.943
_symmetry_space_group_name_H-M 'P 4/n m m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-y,1/2-x,z'
  'y,x,-z'
  'y,-x,-z'
  '1/2-y,1/2+x,z'
  'x,-y,z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2+y,-z'
  '-x,-y,z'
  '1/2+y,1/2+x,z'
  '-y,-x,-z'
  '-y,x,-z'
  '1/2+y,1/2-x,z'
  '-x,y,z'
  '1/2+x,1/2-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr1   0.00000   0.50000   0.25740   1.00000
Se1   0.00000   0.50000   0.62190   0.99500
Si1   0.00000   0.00000   0.00000   0.95000
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
Zr1 0.00510 0.00510 0.00650 0.00000 0.00000 0.00000
Se1 0.00650 0.00650 0.00890 0.00000 0.00000 0.00000
Si1 0.00560 0.00560 0.00430 0.00000 0.00000 0.00000