data_MgSi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.85
_cell_angle_alpha   108.23
_cell_angle_beta   108.23
_cell_angle_gamma   46.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2Au
_chemical_formula_sum   'Mg1 Si2 Au1'
_cell_volume   70.14
_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  0.92  0.0  0.13  1.0
  Si  Si2  1  0.75  0.0  0.29  1.0
  Si  Si3  1  0.96  0.0  0.54  1.0
  Au  Au0  1  0.47  0.0  0.44  1.0

data_MgSi2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   4.62
_cell_length_c   4.85
_cell_angle_alpha   108.23
_cell_angle_beta   90.0
_cell_angle_gamma   113.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2Au
_chemical_formula_sum   'Mg1 Si2 Au1'
_cell_volume   70.14
_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  0.08  0.87  1.0
  Si  Si1  1  0.0  0.04  0.46  1.0
  Si  Si2  1  0.0  0.25  0.71  1.0
  Au  Au3  1  0.0  0.53  0.56  1.0

Mg Si Si Au
Mg Si Si Au 0 1 o o o 1 2 o o o 1 3 o o o 