data_KAl2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   8.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAl2Sb
_chemical_formula_sum   'K1 Al2 Sb1'
_cell_volume   100.57
_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
  K  K2  1  0.0  0.0  0.03  1.0
  Al  Al0  1  0.0  0.0  0.2  1.0
  Al  Al1  1  0.75  0.75  0.46  1.0
  Sb  Sb3  1  0.75  0.75  0.57  1.0

data_KAl2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   8.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KAl2Sb
_chemical_formula_sum   'K2 Al4 Sb2'
_cell_volume   201.15
_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
  K  K0  2  0.0  0.0  0.03  1.0
  Al  Al1  2  0.0  0.0  0.2  1.0
  Al  Al2  2  0.25  0.5  0.46  1.0
  Sb  Sb3  2  0.25  0.5  0.57  1.0

K Al Al Sb
K Al Al Sb 0 1 o o o 2 3 o o o 