data_NiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.79
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSb
_chemical_formula_sum   'Ni2 Sb2'
_cell_volume   71.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ni  Ni0  1  0.0  0.0  0.78  1.0
  Ni  Ni1  1  0.62  0.9  0.05  1.0
  Sb  Sb2  1  0.0  0.0  0.21  1.0
  Sb  Sb3  1  0.62  0.9  0.62  1.0

data_NiSb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.24
_cell_length_b   3.79
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NiSb
_chemical_formula_sum   'Ni2 Sb2'
_cell_volume   71.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ni  Ni0  2  0.31  0.45  0.63  1.0
  Sb  Sb1  2  0.31  0.45  0.21  1.0

Ni Ni Sb Sb
Ni Ni Sb Sb 0 3 - - o 1 2 + + o 