data_AlRe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlRe2Se
_chemical_formula_sum   'Al1 Re2 Se1'
_cell_volume   62.77
_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
  Re  Re1  1  0.48  0.0  0.13  1.0
  Re  Re2  1  0.48  0.0  0.77  1.0
  Se  Se3  1  0.0  0.0  0.45  1.0

data_AlRe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlRe2Se
_chemical_formula_sum   'Al1 Re2 Se1'
_cell_volume   62.77
_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
  Re  Re1  1  0.48  0.0  0.13  1.0
  Re  Re2  1  0.48  0.0  0.77  1.0
  Se  Se3  1  0.0  0.0  0.45  1.0

Al Re Re Se
Al Re Re Se 0 1 - o o 0 1 o o o 0 2 o + - 0 2 o o - 0 2 - o - 1 2 o o - 1 3 + o o 1 3 o o o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 o o o 2 3 + o o 3 3 + + o 3 3 o + o 3 3 + o o 
Re2AlSe crystallizes in the triclinic P1 space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a water-like geometry to two equivalent Al(1) and two equivalent Se(1) atoms. There is one shorter (1.75 Å) and one longer (1.86 Å) Re(1)-Al(1) bond length. There is one shorter (3.14 Å) and one longer (3.20 Å) Re(1)-Se(1) bond length. In the second Re site, Re(2) is bonded in a 2-coordinate geometry to two equivalent Al(1) and two equivalent Se(1) atoms. There is one shorter (2.48 Å) and one longer (2.55 Å) Re(2)-Al(1) bond length. There is one shorter (3.14 Å) and one longer (3.20 Å) Re(2)-Se(1) bond length. Al(1) is bonded in a distorted water-like geometry to two equivalent Re(1) and two equivalent Re(2) atoms. Se(1) is bonded in a 10-coordinate geometry to two equivalent Re(1), two equivalent Re(2), and six equivalent Se(1) atoms. There are four shorter (2.81 Å) and two longer (2.95 Å) Se(1)-Se(1) bond lengths.