data_AlSi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   147.06
_cell_angle_beta   137.0
_cell_angle_gamma   55.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSi2Se
_chemical_formula_sum   'Al1 Si2 Se1'
_cell_volume   69.24
_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
  Al  Al0  1  0.0  0.0  0.83  1.0
  Si  Si2  1  0.0  0.0  0.42  1.0
  Si  Si3  1  0.62  0.0  0.3  1.0
  Se  Se1  1  0.0  0.1  0.61  1.0

data_AlSi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.2
_cell_length_c   5.73
_cell_angle_alpha   111.5
_cell_angle_beta   106.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSi2Se
_chemical_formula_sum   'Al1 Si2 Se1'
_cell_volume   69.24
_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
  Al  Al0  1  0.0  0.83  0.83  1.0
  Si  Si1  1  0.0  0.3  0.68  1.0
  Si  Si2  1  0.0  0.42  0.42  1.0
  Se  Se3  1  0.9  0.51  0.51  1.0

Al Si Si Se
Al Si Si Se 0 3 o o o 0 2 - o o 1 3 o o o 1 2 - o o 2 3 + o o 