data_ScAsAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   127.59
_cell_angle_beta   119.55
_cell_angle_gamma   84.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAsAu2
_chemical_formula_sum   'Sc1 As1 Au2'
_cell_volume   75.67
_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  0.48  1.0
  As  As0  1  0.14  0.0  0.74  1.0
  Au  Au1  1  0.0  0.0  0.16  1.0
  Au  Au2  1  0.0  0.44  0.84  1.0

data_ScAsAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.45
_cell_angle_beta   63.8
_cell_angle_gamma   63.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAsAu2
_chemical_formula_sum   'Sc1 As1 Au2'
_cell_volume   75.67
_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  0.0  0.48  1.0
  As  As1  1  0.0  0.86  0.74  1.0
  Au  Au2  1  0.0  0.0  0.16  1.0
  Au  Au3  1  0.44  0.0  0.39  1.0

Sc As Au Au