data_ScCoAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   3.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCoAu2
_chemical_formula_sum   'Sc1 Co1 Au2'
_cell_volume   67.11
_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
  Co  Co2  1  0.8  0.0  0.0  1.0
  Au  Au0  1  0.4  0.73  0.73  1.0
  Au  Au1  1  0.4  0.27  0.73  1.0

data_ScCoAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   102.12
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCoAu2
_chemical_formula_sum   'Sc1 Co1 Au2'
_cell_volume   67.11
_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  0.0  1.0
  Co  Co1  1  0.0  0.8  0.0  1.0
  Au  Au2  1  0.73  0.4  0.27  1.0
  Au  Au3  1  0.73  0.4  0.73  1.0

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