data_global
_amcsd_formula_title 'NiS'
loop_
_publ_author_name
'Trahan J'
'Goodrich R G'
'Watkins S F'
_journal_name_full 'Physical Review'
_journal_volume B2 
_journal_year 1970
_journal_page_first 2859
_journal_page_last 2863
_publ_section_title
;
 X-ray diffraction measurements on metallic and semiconducting hexagonal NiS
 Note: T = 77 K
;
_database_code_amcsd 0015158
_chemical_formula_sum 'Ni S'
_cell_length_a 3.4456
_cell_length_b 3.4456
_cell_length_c 5.405
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 55.572
_exptl_crystal_density_diffrn      5.424
_symmetry_space_group_name_H-M 'P 63 m c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x-y,x,1/2+z'
  '-y,-x,z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x,-y,1/2+z'
  'x,x-y,z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  'y,-x+y,1/2+z'
  '-x+y,y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni   0.00000   0.00000   0.00000
S   0.33333   0.66667   0.27500
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
Ni 0.01985 0.01985 0.04588 0.00992 0.00000 0.00000
S -0.00677 -0.00677 -0.00592 -0.00338 0.00000 0.00000