data_MgAl2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   131.79
_cell_angle_beta   131.79
_cell_angle_gamma   70.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2Sb
_chemical_formula_sum   'Mg1 Al2 Sb1'
_cell_volume   84.18
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.38  1.0
  Al  Al1  1  0.0  0.19  0.19  1.0
  Sb  Sb3  1  0.19  0.0  0.19  1.0

data_MgAl2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   5.37
_cell_angle_alpha   114.1
_cell_angle_beta   114.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2Sb
_chemical_formula_sum   'Mg1 Al2 Sb1'
_cell_volume   84.18
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.38  0.38  0.38  1.0
  Al  Al2  1  1.0  0.19  1.0  1.0
  Sb  Sb3  1  0.19  1.0  1.0  1.0

Mg Al Al Sb
Mg Al Al Sb 0 2 o o o 0 3 o o o 0 1 o o o 1 2 o o o 1 3 o o o 