data_LiMg2Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   2.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Ta
_chemical_formula_sum   'Li1 Mg2 Ta1'
_cell_volume   77.43
_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  0.54  0.28  0.37  1.0
  Mg  Mg2  1  0.54  0.72  0.37  1.0
  Ta  Ta3  1  0.09  0.0  0.0  1.0

data_LiMg2Ta
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   111.75
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Ta
_chemical_formula_sum   'Li1 Mg2 Ta1'
_cell_volume   77.43
_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  0.37  0.54  0.28  1.0
  Mg  Mg2  1  0.37  0.54  0.72  1.0
  Ta  Ta3  1  -0.0  0.09  0.0  1.0

Li Mg Mg Ta
Li Mg Mg Ta 0 3 o o o 0 1 o o o 0 2 - - o 0 2 - - - 1 3 o o o 1 3 o o + 1 2 o o o 1 2 o - o 1 1 o o + 2 3 + + o 2 2 o o + 
LiMg2Ta crystallizes in the triclinic P1 space group. Li(1) is bonded in a single-bond geometry to one Mg(2) and one Ta(1) atom. The Li(1)-Mg(2) bond length is 2.62 Å. The Li(1)-Ta(1) bond length is 0.49 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Ta(1) atoms. Both Mg(1)-Mg(1) bond lengths are 2.75 Å. There is one shorter (2.43 Å) and one longer (3.07 Å) Mg(1)-Mg(2) bond length. There is one shorter (2.62 Å) and one longer (2.96 Å) Mg(1)-Ta(1) bond length. In the second Mg site, Mg(2) is bonded in a 1-coordinate geometry to one Li(1) and two equivalent Mg(1) atoms. Ta(1) is bonded in a single-bond geometry to one Li(1) and two equivalent Mg(1) atoms.