data_Li3Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn
_chemical_formula_sum   'Li6 Mn2'
_cell_volume   137.48
_cell_formula_units_Z   2
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  0.29  0.0  0.58  1.0
  Li  Li1  1  0.87  0.0  0.58  1.0
  Li  Li2  1  0.58  0.29  0.0  1.0
  Li  Li3  1  0.58  0.87  0.0  1.0
  Li  Li4  1  0.0  0.58  0.87  1.0
  Li  Li5  1  0.0  0.58  0.29  1.0
  Mn  Mn6  1  0.58  0.58  0.58  1.0
  Mn  Mn7  1  0.0  0.0  0.0  1.0

data_Li3Mn
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.3
_cell_length_b   7.3
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Li3Mn
_chemical_formula_sum   'Li18 Mn6'
_cell_volume   412.44
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.0  0.71  0.29  1.0
  Li  Li1  9  0.05  0.24  0.82  1.0
  Mn  Mn2  3  0.0  0.0  0.0  1.0
  Mn  Mn3  3  0.0  0.0  0.58  1.0

Li Li Li Li Li Li Mn Mn
Li3Mn crystallizes in the trigonal R3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one Mn(2) atom. The Li(1)-Li(2) bond length is 2.16 Å. The Li(1)-Mn(1) bond length is 2.63 Å. The Li(1)-Mn(2) bond length is 2.63 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one Li(1), one Mn(1), and one Mn(2) atom. The Li(2)-Mn(1) bond length is 2.63 Å. The Li(2)-Mn(2) bond length is 2.27 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Li(2) atoms. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to three equivalent Li(1) and three equivalent Li(2) atoms.