data_global
_amcsd_formula_title 'Ni17S18'
loop_
_publ_author_name
'Collin G'
'Chavant C'
'Comes R'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 39 
_journal_year 1983
_journal_page_first 289
_journal_page_last 296
_publ_section_title
;
 Structure and planar faults in the defective NiAs-type compound Ni17S18
;
_database_code_amcsd 0009787
_chemical_formula_sum 'Ni53 S54'
_cell_length_a 10.290
_cell_length_b 10.290
_cell_length_c 15.993
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1466.531
_exptl_crystal_density_diffrn      5.483
_symmetry_space_group_name_H-M 'P 31 2 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,x,-z'
  '-y,x-y,1/3+z'
  '-x,-x+y,1/3-z'
  '-x+y,-x,2/3+z'
  'x-y,-y,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni1   0.33280  -0.00040   0.00630   0.01153
Ni2   0.66670  -0.00630   0.00040   0.01191
Ni3   0.66760   0.34200  -0.00020   0.01368
Ni4   0.33330   0.00090   0.17860   0.01191
Ni5   0.67470   0.00930   0.16710   0.01406
Ni6   0.67370   0.33370   0.16690   0.01039
Ni7   0.00760   0.00000   0.33330   0.01191
Ni8   0.65930   0.00000   0.33330   0.01393
Ni9   0.00860   0.00000   0.83330   0.00963
Ni10   0.33390   0.00000   0.83330   0.01254
Ni11   0.66090   0.00000   0.83330   0.01013
S1   0.10900   0.22350   0.07910   0.01089
S2   0.44360   0.22210   0.08690   0.01191
S3   0.78390   0.22460   0.08020   0.00975
S4   0.10820   0.55260   0.07760   0.01330
S5   0.44060   0.55490   0.08530   0.01115
S6   0.78010   0.55460   0.08680   0.01267
S7   0.10990   0.88780   0.08780   0.00937
S8   0.44410   0.88900   0.08610   0.01267
S9   0.78000   0.89420   0.08480   0.01140