data_LaAl2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   4.68
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   91.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAl2Se
_chemical_formula_sum   'La1 Al2 Se1'
_cell_volume   101.9
_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
  La  La2  1  0.75  0.34  0.24  1.0
  Al  Al0  1  0.23  0.34  0.31  1.0
  Al  Al1  1  0.45  0.0  0.41  1.0
  Se  Se3  1  0.58  0.0  0.93  1.0

data_LaAl2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.68
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   91.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAl2Se
_chemical_formula_sum   'La1 Al2 Se1'
_cell_volume   101.9
_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
  La  La0  1  0.75  0.34  0.24  1.0
  Al  Al1  1  0.23  0.34  0.31  1.0
  Al  Al2  1  0.45  0.0  0.41  1.0
  Se  Se3  1  0.58  0.0  0.93  1.0

La Al Al Se
La Al Al Se 0 2 o o o 0 1 o o o 0 1 + o o 0 3 o o - 1 2 o o o 1 3 o o - 2 3 o o o 2 3 o o - 
LaAl2Se crystallizes in the triclinic P1 space group. La(1) is bonded in a 4-coordinate geometry to two equivalent Al(1), two equivalent Al(2), and one Se(1) atom. There is one shorter (1.79 Å) and one longer (1.98 Å) La(1)-Al(1) bond length. There is one shorter (2.19 Å) and one longer (3.43 Å) La(1)-Al(2) bond length. The La(1)-Se(1) bond length is 2.53 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and one Al(2) atom. The Al(1)-Al(2) bond length is 1.89 Å. In the second Al site, Al(2) is bonded in a 5-coordinate geometry to two equivalent La(1), one Al(1), and two equivalent Se(1) atoms. There is one shorter (2.93 Å) and one longer (3.07 Å) Al(2)-Se(1) bond length. Se(1) is bonded in a 1-coordinate geometry to one La(1) and two equivalent Al(2) atoms.