data_NiSb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   14.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSb5
_chemical_formula_sum   'Ni1 Sb5'
_cell_volume   149.2
_cell_formula_units_Z   1
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  0.0  1.0
  Sb  Sb1  1  0.6  0.6  0.92  1.0
  Sb  Sb2  1  0.6  0.6  0.63  1.0
  Sb  Sb3  1  0.0  0.0  0.88  1.0
  Sb  Sb4  1  0.0  0.0  0.67  1.0
  Sb  Sb5  1  0.6  0.6  0.27  1.0

data_NiSb5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   14.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiSb5
_chemical_formula_sum   'Ni2 Sb10'
_cell_volume   298.4
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Sb  Sb1  2  0.0  0.0  0.67  1.0
  Sb  Sb2  2  0.0  0.0  0.88  1.0
  Sb  Sb3  2  0.1  0.5  0.27  1.0
  Sb  Sb4  2  0.1  0.5  0.63  1.0
  Sb  Sb5  2  0.1  0.5  0.92  1.0

Ni Sb Sb Sb Sb Sb
Ni Sb Sb Sb Sb Sb 0 3 o o - 0 1 - - - 1 3 o + o 1 3 + o o 1 3 + + o 2 4 + + o 5 5 + o o 5 5 o + o 