data_MgZrAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   31.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrAl2
_chemical_formula_sum   'Mg1 Zr1 Al2'
_cell_volume   77.39
_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  0.25  1.0
  Zr  Zr3  1  0.23  0.0  0.52  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.23  0.0  0.58  1.0

data_MgZrAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.46
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   105.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrAl2
_chemical_formula_sum   'Mg1 Zr1 Al2'
_cell_volume   77.39
_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  0.75  0.0  0.75  1.0
  Zr  Zr1  1  0.48  0.23  0.48  1.0
  Al  Al2  1  0.42  0.23  0.42  1.0
  Al  Al3  1  1.0  0.0  1.0  1.0

Mg Zr Al Al
Mg Zr Al Al 0 2 o o o 1 3 o o o 