data_InSiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   148.49
_cell_angle_beta   148.49
_cell_angle_gamma   45.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InSiAu
_chemical_formula_sum   'In1 Si1 Au1'
_cell_volume   61.86
_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
  In  In1  1  0.0  0.0  0.76  1.0
  Si  Si2  1  0.0  0.0  0.2  1.0
  Au  Au0  1  0.0  0.0  0.32  1.0

data_InSiAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   112.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   InSiAu
_chemical_formula_sum   'In2 Si2 Au2'
_cell_volume   123.72
_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
  In  In0  2  0.26  0.5  0.76  1.0
  Si  Si1  2  0.2  0.0  0.2  1.0
  Au  Au2  2  0.32  0.0  0.32  1.0

In Si Au
In Si Au 0 0 + o + 0 0 o + + 0 2 o o o 0 2 o o + 0 1 o o o 0 1 o o + 1 2 o o o 