data_ScGe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   136.44
_cell_angle_beta   136.44
_cell_angle_gamma   63.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGe2Au
_chemical_formula_sum   'Sc1 Ge2 Au1'
_cell_volume   75.66
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.0  0.02  0.32  1.0
  Ge  Ge2  1  0.02  0.0  0.32  1.0
  Au  Au0  1  0.0  0.0  0.63  1.0

data_ScGe2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   121.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScGe2Au
_chemical_formula_sum   'Sc2 Ge4 Au2'
_cell_volume   151.32
_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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Ge  Ge1  4  0.49  0.49  0.3  1.0
  Au  Au2  2  0.0  0.0  0.63  1.0

Sc Ge Ge Au
Sc Ge Ge Au 0 1 o o o 0 2 o o o 0 3 o o - 1 2 o o o 1 3 o o o 2 3 o o o 