data_NiBiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   3.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBiSb2
_chemical_formula_sum   'Ni1 Bi1 Sb2'
_cell_volume   96.86
_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  0.0  1.0
  Bi  Bi0  1  0.14  0.0  0.0  1.0
  Sb  Sb2  1  0.57  0.01  0.91  1.0
  Sb  Sb3  1  0.57  0.99  0.91  1.0

data_NiBiSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   104.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBiSb2
_chemical_formula_sum   'Ni1 Bi1 Sb2'
_cell_volume   96.86
_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
  Bi  Bi1  1  0.0  0.14  0.0  1.0
  Sb  Sb2  1  0.91  0.57  0.01  1.0
  Sb  Sb3  1  0.91  0.57  0.99  1.0

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