data_AlNi2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99
_cell_length_b   7.99
_cell_length_c   7.99
_cell_angle_alpha   21.68
_cell_angle_beta   21.68
_cell_angle_gamma   21.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNi2Sb
_chemical_formula_sum   'Al1 Ni2 Sb1'
_cell_volume   61.04
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.96  1.0
  Ni  Ni2  1  0.0  0.0  0.44  1.0
  Sb  Sb3  1  0.0  0.0  0.7  1.0

data_AlNi2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.21
_cell_length_b   3.01
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   102.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlNi2Sb
_chemical_formula_sum   'Al2 Ni4 Sb2'
_cell_volume   122.08
_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
  Al  Al0  2  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.0  0.0  0.04  1.0
  Ni  Ni2  2  0.0  0.0  0.56  1.0
  Sb  Sb3  2  0.0  0.0  0.3  1.0

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