data_Si2MoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.29
_cell_angle_alpha   104.77
_cell_angle_beta   104.77
_cell_angle_gamma   38.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2MoAu
_chemical_formula_sum   'Si2 Mo1 Au1'
_cell_volume   60.79
_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
  Si  Si2  1  0.95  0.0  0.28  1.0
  Si  Si3  1  0.55  0.0  0.92  1.0
  Mo  Mo1  1  0.49  0.0  0.69  1.0
  Au  Au0  1  0.95  0.0  0.29  1.0

data_Si2MoAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.29
_cell_length_c   4.84
_cell_angle_alpha   104.77
_cell_angle_beta   109.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2MoAu
_chemical_formula_sum   'Si2 Mo1 Au1'
_cell_volume   60.79
_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
  Si  Si0  1  0.0  0.28  0.95  1.0
  Si  Si1  1  0.0  0.92  0.55  1.0
  Mo  Mo2  1  0.0  0.69  0.49  1.0
  Au  Au3  1  0.0  0.29  0.95  1.0

Si Si Mo Au
Si Si Mo Au 0 3 o o o 1 2 o o o 