data_LiMg2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   4.74
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Re
_chemical_formula_sum   'Li1 Mg2 Re1'
_cell_volume   66.33
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.37  0.45  1.0
  Mg  Mg2  1  0.43  0.37  0.0  1.0
  Re  Re3  1  0.43  0.0  0.45  1.0

data_LiMg2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.74
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Re
_chemical_formula_sum   'Li1 Mg2 Re1'
_cell_volume   66.33
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.37  0.45  1.0
  Mg  Mg2  1  0.43  0.37  -0.0  1.0
  Re  Re3  1  0.43  0.0  0.45  1.0

Li Mg Mg Re
Li Mg Mg Re 0 3 - o o 0 3 o o o 0 2 - o o 0 2 o o o 0 1 o o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 o o o 2 3 o o o 
LiMg2Re crystallizes in the triclinic P1 space group. Li(1) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Mg(1), four equivalent Mg(2), and four equivalent Re(1) atoms. Both Li(1)-Li(1) bond lengths are 2.86 Å. There is one shorter (2.81 Å) and one longer (3.21 Å) Li(1)-Mg(1) bond length. There are a spread of Li(1)-Mg(2) bond distances ranging from 2.13-3.41 Å. There are a spread of Li(1)-Re(1) bond distances ranging from 2.52-3.15 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 2-coordinate geometry to two equivalent Li(1) and two equivalent Re(1) atoms. There is one shorter (2.13 Å) and one longer (2.39 Å) Mg(1)-Re(1) bond length. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to four equivalent Li(1) atoms. Re(1) is bonded in a 3-coordinate geometry to four equivalent Li(1) and two equivalent Mg(1) atoms.