data_ScGe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   137.0
_cell_angle_beta   136.29
_cell_angle_gamma   62.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGe2Au
_chemical_formula_sum   'Sc1 Ge2 Au1'
_cell_volume   72.89
_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  0.62  1.0
  Ge  Ge1  1  0.0  0.0  0.15  1.0
  Ge  Ge2  1  0.98  0.0  0.27  1.0
  Au  Au0  1  0.0  0.01  0.35  1.0

data_ScGe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   4.01
_cell_length_c   5.39
_cell_angle_alpha   111.86
_cell_angle_beta   111.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGe2Au
_chemical_formula_sum   'Sc1 Ge2 Au1'
_cell_volume   72.89
_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  Sc0  1  0.0  0.62  0.62  1.0
  Ge  Ge1  1  0.0  0.15  0.15  1.0
  Ge  Ge2  1  0.0  0.27  0.29  1.0
  Au  Au3  1  0.99  0.34  0.34  1.0

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