data_NiBSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   6.71
_cell_angle_alpha   29.94
_cell_angle_beta   29.94
_cell_angle_gamma   29.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBSb2
_chemical_formula_sum   'Ni1 B1 Sb2'
_cell_volume   66.59
_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  Ni1  1  0.0  0.0  0.6  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.0  0.0  0.27  1.0
  Sb  Sb3  1  0.0  0.0  0.93  1.0

data_NiBSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.0
_cell_length_b   3.47
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   107.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiBSb2
_chemical_formula_sum   'Ni2 B2 Sb4'
_cell_volume   133.19
_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  0.4  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Sb  Sb2  2  0.0  0.0  0.73  1.0
  Sb  Sb3  2  0.0  0.0  0.07  1.0

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