data_ScMnAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   149.14
_cell_angle_beta   149.14
_cell_angle_gamma   44.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnAl
_chemical_formula_sum   'Sc1 Mn1 Al1'
_cell_volume   50.49
_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  0.0  0.0  0.25  1.0
  Mn  Mn1  1  0.0  0.0  0.68  1.0
  Al  Al0  1  0.0  0.0  0.48  1.0

data_ScMnAl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   112.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScMnAl
_chemical_formula_sum   'Sc2 Mn2 Al2'
_cell_volume   100.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.25  0.0  0.25  1.0
  Mn  Mn1  2  0.18  0.5  0.68  1.0
  Al  Al2  2  0.48  0.0  0.48  1.0

Sc Mn Al
Sc Mn Al 0 2 o o o 1 2 o o o 