data_Li2MgMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.52
_cell_length_b   4.48
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   100.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgMn
_chemical_formula_sum   'Li2 Mg1 Mn1'
_cell_volume   60.66
_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  0.53  0.0  0.35  1.0
  Li  Li1  1  0.7  0.24  0.27  1.0
  Mg  Mg2  1  0.86  0.0  0.84  1.0
  Mn  Mn3  1  0.77  0.24  0.99  1.0

data_Li2MgMn
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.52
_cell_length_b   4.48
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   100.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgMn
_chemical_formula_sum   'Li2 Mg1 Mn1'
_cell_volume   60.66
_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  0.53  0.0  0.35  1.0
  Li  Li1  1  0.7  0.24  0.27  1.0
  Mg  Mg2  1  0.86  0.0  0.84  1.0
  Mn  Mn3  1  0.77  0.24  0.99  1.0

Li Li Mg Mn
Li Li Mg Mn 0 1 o o o 1 3 o o - 2 3 o o o 
Li2MgMn crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Li2MgMn cluster. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to one Li(2) atom. The Li(1)-Li(2) bond length is 1.27 Å. In the second Li site, Li(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Mn(1) atom. The Li(2)-Mn(1) bond length is 1.56 Å. Mg(1) is bonded in a distorted single-bond geometry to one Mn(1) atom. The Mg(1)-Mn(1) bond length is 1.37 Å. Mn(1) is bonded in a bent 120 degrees geometry to one Li(2) and one Mg(1) atom.