data_Mg6ZrAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   6.39
_cell_length_c   6.39
_cell_angle_alpha   57.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6ZrAl
_chemical_formula_sum   'Mg6 Zr1 Al1'
_cell_volume   172.73
_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  0.52  0.53  0.72  1.0
  Mg  Mg1  1  0.52  0.47  0.72  1.0
  Mg  Mg2  1  0.0  0.52  0.54  1.0
  Mg  Mg3  1  0.0  0.48  0.54  1.0
  Mg  Mg4  1  0.0  0.0  0.67  1.0
  Mg  Mg5  1  0.0  0.0  0.32  1.0
  Zr  Zr6  1  0.52  0.0  0.55  1.0
  Al  Al7  1  0.52  0.0  0.87  1.0

data_Mg6ZrAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.04
_cell_length_b   6.11
_cell_length_c   6.39
_cell_angle_alpha   118.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6ZrAl
_chemical_formula_sum   'Mg6 Zr1 Al1'
_cell_volume   172.73
_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  0.54  0.06  1.0
  Mg  Mg1  1  0.0  0.32  0.32  1.0
  Mg  Mg2  1  0.0  0.67  0.67  1.0
  Mg  Mg3  1  0.0  0.54  0.02  1.0
  Mg  Mg4  1  0.48  0.72  0.25  1.0
  Mg  Mg5  1  0.48  0.72  0.19  1.0
  Zr  Zr6  1  0.48  0.55  0.55  1.0
  Al  Al7  1  0.48  0.87  0.87  1.0

Mg Mg Mg Mg Mg Mg Zr Al