data_Mg2TiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   121.5
_cell_angle_beta   121.5
_cell_angle_gamma   87.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiAu
_chemical_formula_sum   'Mg2 Ti1 Au1'
_cell_volume   72.7
_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  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.31  0.0  0.71  1.0
  Ti  Ti3  1  0.0  0.0  0.41  1.0
  Au  Au0  1  0.0  0.31  0.71  1.0

data_Mg2TiAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.72
_cell_angle_alpha   119.25
_cell_angle_beta   119.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiAu
_chemical_formula_sum   'Mg2 Ti1 Au1'
_cell_volume   72.7
_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  0.0  0.0  1.0
  Mg  Mg1  1  0.71  0.4  0.4  1.0
  Ti  Ti2  1  0.41  0.41  0.41  1.0
  Au  Au3  1  0.4  0.71  0.4  1.0

Mg Mg Ti Au