data_MgSc2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   137.48
_cell_angle_beta   128.94
_cell_angle_gamma   68.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Au
_chemical_formula_sum   'Mg1 Sc2 Au1'
_cell_volume   84.2
_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
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.0  0.35  0.08  1.0
  Sc  Sc3  1  0.98  0.0  0.43  1.0
  Au  Au0  1  0.0  0.0  0.51  1.0

data_MgSc2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   4.71
_cell_length_c   5.46
_cell_angle_alpha   115.53
_cell_angle_beta   111.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Au
_chemical_formula_sum   'Mg1 Sc2 Au1'
_cell_volume   84.2
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.43  0.45  1.0
  Sc  Sc2  1  0.65  0.73  0.73  1.0
  Au  Au3  1  0.0  0.51  0.51  1.0

Mg Sc Sc Au