data_MnSiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSiAu2
_chemical_formula_sum   'Mn1 Si1 Au2'
_cell_volume   62.47
_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
  Mn  Mn2  1  0.45  0.45  0.95  1.0
  Si  Si3  1  0.0  0.0  0.35  1.0
  Au  Au0  1  0.45  0.45  0.19  1.0
  Au  Au1  1  0.0  0.0  0.05  1.0

data_MnSiAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnSiAu2
_chemical_formula_sum   'Mn2 Si2 Au4'
_cell_volume   124.94
_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
  Mn  Mn0  2  0.45  0.0  0.95  1.0
  Si  Si1  2  0.0  0.0  0.35  1.0
  Au  Au2  2  0.0  0.0  0.05  1.0
  Au  Au3  2  0.45  0.0  0.19  1.0

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