data_AlFe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   132.82
_cell_angle_beta   132.82
_cell_angle_gamma   68.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe2Se
_chemical_formula_sum   'Al1 Fe2 Se1'
_cell_volume   56.22
_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  0.0  1.0
  Fe  Fe1  1  0.9  0.0  0.95  1.0
  Fe  Fe2  1  0.0  0.9  0.95  1.0
  Se  Se3  1  0.0  0.0  0.91  1.0

data_AlFe2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   124.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlFe2Se
_chemical_formula_sum   'Al2 Fe4 Se2'
_cell_volume   112.45
_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
  Al  Al0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  4  0.49  0.45  0.94  1.0
  Se  Se2  2  0.09  0.0  0.09  1.0

Al Fe Fe Se
Al Fe Fe Se 0 1 - o - 0 2 o - - 0 3 o o - 