data_global
_amcsd_formula_title 'Ni5.72 Sb Se2'
loop_
_publ_author_name
'Reynolds T K'
'Bales J G'
'DiSalvo F J'
_journal_name_full 'Chemistry of Materials'
_journal_volume 14 
_journal_year 2002
_journal_page_first 4746
_journal_page_last 4751
_publ_section_title
;
 Synthesis and Properties of a New Metal-Rich Nickel Antimonide
 Telluride or Selenide: Ni7-SbX2 (X = Se or Te)
 _cod_database_code 1200020
;
_database_code_amcsd 0018292
_chemical_formula_sum 'Se2 Sb Ni5.718'
_cell_length_a 3.7021
_cell_length_b 3.7021
_cell_length_c 18.593
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_volume 254.827
_exptl_crystal_density_diffrn      8.018
_symmetry_space_group_name_H-M 'I 4/m m m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-y,-x,z'
  '1/2-y,1/2-x,1/2+z'
  'y,x,-z'
  '1/2+y,1/2+x,1/2-z'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  '-y,x,z'
  '1/2-y,1/2+x,1/2+z'
  'x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  'y,x,z'
  '1/2+y,1/2+x,1/2+z'
  '-y,-x,-z'
  '1/2-y,1/2-x,1/2-z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  'y,-x,z'
  '1/2+y,1/2-x,1/2+z'
  '-x,y,z'
  '1/2-x,1/2+y,1/2+z'
  'x,-y,-z'
  '1/2+x,1/2-y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Se1   0.00000   0.00000   0.18100   1.00000   0.01590
Sb1   0.00000   0.00000   0.50000   1.00000   0.01500
Ni1   0.00000   0.00000   0.00000   1.00000   0.01580
Ni2   0.00000   0.50000   0.10009   1.00000   0.01630
Ni3   0.00000   0.00000   0.30200   0.35900   0.02200
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
Se1 0.01080 0.01080 0.02610 0.00000 0.00000 0.00000
Sb1 0.00850 0.00850 0.02800 0.00000 0.00000 0.00000
Ni1 0.01090 0.01090 0.02600 0.00000 0.00000 0.00000
Ni2 0.01250 0.00970 0.02660 0.00000 0.00000 0.00000
Ni3 0.02100 0.02100 0.02400 0.00000 0.00000 0.00000