data_LaRe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   124.94
_cell_angle_beta   124.94
_cell_angle_gamma   81.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaRe2Ir
_chemical_formula_sum   'La1 Re2 Ir1'
_cell_volume   72.13
_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  La1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.22  0.0  0.82  1.0
  Re  Re3  1  0.0  0.0  0.64  1.0
  Ir  Ir0  1  0.0  0.22  0.82  1.0

data_LaRe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.81
_cell_angle_alpha   117.53
_cell_angle_beta   117.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaRe2Ir
_chemical_formula_sum   'La1 Re2 Ir1'
_cell_volume   72.13
_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  0.0  0.0  0.0  1.0
  Re  Re1  1  0.64  0.64  0.64  1.0
  Re  Re2  1  0.82  0.6  0.6  1.0
  Ir  Ir3  1  0.6  0.82  0.6  1.0

La Re Re Ir
La Re Re Ir 0 3 o o - 0 2 o o - 0 1 o o - 1 2 o o o 2 3 o o o 
LaRe2Ir crystallizes in the triclinic P1 space group. La(1) is bonded in a 6-coordinate geometry to two equivalent Re(1), two equivalent Re(2), and two equivalent Ir(1) atoms. There is one shorter (1.73 Å) and one longer (3.31 Å) La(1)-Re(1) bond length. There is one shorter (1.72 Å) and one longer (3.09 Å) La(1)-Re(2) bond length. There is one shorter (1.73 Å) and one longer (3.31 Å) La(1)-Ir(1) bond length. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 2-coordinate geometry to two equivalent La(1) and one Re(2) atom. The Re(1)-Re(2) bond length is 0.92 Å. In the second Re site, Re(2) is bonded in a 1-coordinate geometry to two equivalent La(1), one Re(1), and one Ir(1) atom. The Re(2)-Ir(1) bond length is 0.92 Å. Ir(1) is bonded in a distorted single-bond geometry to two equivalent La(1) and one Re(2) atom.