data_global
_amcsd_formula_title 'NiPS'
loop_
_publ_author_name
'Foecker A J'
'Jeitschko W'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 162 
_journal_year 2001
_journal_page_first 69
_journal_page_last 78
_publ_section_title
;
 The atomic order of the pnictogen and chalcogen atoms in equiatomic ternary
 compounds TPnCh (T = Ni, Pd; Pn = P, As, Sb; Ch = S, Se, Te)
;
_database_code_amcsd 0014007
_chemical_formula_sum 'Ni P S'
_cell_length_a 5.5386
_cell_length_b 5.5386
_cell_length_c 5.5386
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 169.903
_exptl_crystal_density_diffrn      4.759
_symmetry_space_group_name_H-M 'P 21 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-z,-x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2+z,1/2-x,-y'
  'z,x,y'
  '1/2+y,1/2-z,-x'
  '1/2-y,-z,1/2+x'
  '-y,1/2+z,1/2-x'
  'y,z,x'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni   0.00000   0.00000   0.00000   0.00516
P   0.61180   0.61180   0.61180   0.00480
S   0.38820   0.38820   0.38820   0.00710
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 0.00516 0.00516 0.00516 0.00002 0.00002 0.00002
P 0.00480 0.00480 0.00480 0.00020 0.00020 0.00020
S 0.00710 0.00710 0.00710 0.00030 0.00030 0.00030