data_Sc2BiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   3.36
_cell_angle_alpha   92.65
_cell_angle_beta   92.65
_cell_angle_gamma   100.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BiAu
_chemical_formula_sum   'Sc2 Bi1 Au1'
_cell_volume   89.86
_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
  Sc  Sc2  1  0.55  0.99  0.67  1.0
  Sc  Sc3  1  0.55  0.01  0.67  1.0
  Bi  Bi1  1  0.33  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Sc2BiAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   100.7
_cell_angle_beta   92.65
_cell_angle_gamma   92.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BiAu
_chemical_formula_sum   'Sc2 Bi1 Au1'
_cell_volume   89.86
_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
  Sc  Sc0  1  0.67  0.55  0.01  1.0
  Sc  Sc1  1  0.67  0.55  0.99  1.0
  Bi  Bi2  1  0.0  0.33  0.0  1.0
  Au  Au3  1  0.0  0.0  0.0  1.0

Sc Sc Bi Au