data_ScAl2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   140.51
_cell_angle_beta   140.51
_cell_angle_gamma   57.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl2Se
_chemical_formula_sum   'Sc1 Al2 Se1'
_cell_volume   76.01
_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  0.0  1.0
  Al  Al0  1  0.0  0.94  0.52  1.0
  Al  Al1  1  0.94  0.0  0.52  1.0
  Se  Se3  1  0.0  0.0  0.05  1.0

data_ScAl2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   118.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScAl2Se
_chemical_formula_sum   'Sc2 Al4 Se2'
_cell_volume   152.02
_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  0.0  0.0  0.0  1.0
  Al  Al1  4  0.05  0.47  0.58  1.0
  Se  Se2  2  0.05  0.0  0.05  1.0

Sc Al Al Se