data_Sc2MnAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   4.77
_cell_angle_alpha   107.0
_cell_angle_beta   107.0
_cell_angle_gamma   35.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MnAu
_chemical_formula_sum   'Sc2 Mn1 Au1'
_cell_volume   77.53
_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  0.82  0.0  0.31  1.0
  Sc  Sc3  1  0.51  0.0  0.35  1.0
  Mn  Mn1  1  0.29  0.0  0.53  1.0
  Au  Au0  1  0.62  0.0  0.16  1.0

data_Sc2MnAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.77
_cell_length_c   5.43
_cell_angle_alpha   107.0
_cell_angle_beta   107.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MnAu
_chemical_formula_sum   'Sc2 Mn1 Au1'
_cell_volume   77.53
_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  0.31  0.82  1.0
  Sc  Sc1  1  0.0  0.35  0.51  1.0
  Mn  Mn2  1  0.0  0.53  0.29  1.0
  Au  Au3  1  0.0  0.16  0.62  1.0

Sc Sc Mn Au
Sc Sc Mn Au 0 3 o o o 1 3 o o o 1 2 o o o 