data_Mg4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   98.59
_cell_angle_beta   98.59
_cell_angle_gamma   134.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Au
_chemical_formula_sum   'Mg4 Au1'
_cell_volume   100.62
_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  0.05  0.71  0.07  1.0
  Mg  Mg2  1  0.44  0.78  0.0  1.0
  Mg  Mg3  1  0.2  0.44  0.0  1.0
  Mg  Mg4  1  0.29  0.05  0.07  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Mg4Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   81.41
_cell_angle_beta   67.27
_cell_angle_gamma   67.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Au
_chemical_formula_sum   'Mg4 Au1'
_cell_volume   100.62
_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  0.05  0.24  0.93  1.0
  Mg  Mg1  1  0.44  0.76  0.0  1.0
  Mg  Mg2  1  0.71  0.34  0.93  1.0
  Mg  Mg3  1  0.78  0.66  0.0  1.0
  Au  Au4  1  0.0  0.0  0.0  1.0

Mg Mg Mg Mg Au