data_MgSi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   139.14
_cell_angle_beta   139.14
_cell_angle_gamma   59.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2Au
_chemical_formula_sum   'Mg1 Si2 Au1'
_cell_volume   68.96
_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
  Si  Si2  1  0.91  0.0  0.37  1.0
  Si  Si3  1  0.0  0.91  0.37  1.0
  Au  Au0  1  0.0  0.0  0.75  1.0

data_MgSi2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   119.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgSi2Au
_chemical_formula_sum   'Mg2 Si4 Au2'
_cell_volume   137.91
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Si  Si1  4  0.42  0.05  0.47  1.0
  Au  Au2  2  0.25  0.5  0.75  1.0

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