data_Mg7Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg7Al
_chemical_formula_sum   'Mg7 Al1'
_cell_volume   162.08
_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  0.53  0.88  0.5  1.0
  Mg  Mg2  1  0.59  0.88  0.5  1.0
  Mg  Mg3  1  0.06  0.53  0.5  1.0
  Mg  Mg4  1  0.06  0.0  0.0  1.0
  Mg  Mg5  1  0.53  0.65  0.0  1.0
  Mg  Mg6  1  0.47  0.65  0.0  1.0
  Mg  Mg7  1  0.0  0.0  0.0  1.0
  Al  Al0  1  1.0  0.53  0.5  1.0

data_Mg7Al
_symmetry_space_group_name_H-M   Pm
_cell_length_a   6.12
_cell_length_b   5.0
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mg7Al
_chemical_formula_sum   'Mg7 Al1'
_cell_volume   162.08
_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  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.06  0.5  0.53  1.0
  Mg  Mg2  1  0.06  0.0  0.0  1.0
  Mg  Mg3  1  0.47  0.0  0.65  1.0
  Mg  Mg4  1  0.53  0.5  0.88  1.0
  Mg  Mg5  1  0.53  0.0  0.65  1.0
  Mg  Mg6  1  0.59  0.5  0.88  1.0
  Al  Al7  1  1.0  0.5  0.53  1.0

Mg Mg Mg Mg Mg Mg Mg Al
Mg Mg Mg Mg Mg Mg Mg Al 0 1 o o o 2 7 - o o 3 6 o o o 4 5 o o o 