data_Mg2ZrAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   2.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrAl
_chemical_formula_sum   'Mg2 Zr1 Al1'
_cell_volume   81.06
_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  Mg1  1  0.42  0.4  0.48  1.0
  Mg  Mg2  1  0.42  0.6  0.48  1.0
  Zr  Zr3  1  0.85  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Mg2ZrAl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.57
_cell_length_b   2.97
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   118.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mg2ZrAl
_chemical_formula_sum   'Mg2 Zr1 Al1'
_cell_volume   81.06
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.42  0.5  0.4  1.0
  Mg  Mg1  1  0.42  0.5  0.6  1.0
  Zr  Zr2  1  0.85  0.0  0.0  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

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