data_LiZr2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Mn
_chemical_formula_sum   'Li1 Zr2 Mn1'
_cell_volume   68.64
_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  0.28  1.0
  Zr  Zr2  1  0.0  0.0  0.91  1.0
  Zr  Zr3  1  0.67  0.67  0.71  1.0
  Mn  Mn1  1  0.67  0.67  0.56  1.0

data_LiZr2Mn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZr2Mn
_chemical_formula_sum   'Li2 Zr4 Mn2'
_cell_volume   137.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.28  1.0
  Zr  Zr1  2  0.0  0.0  0.91  1.0
  Zr  Zr2  2  0.17  0.5  0.71  1.0
  Mn  Mn3  2  0.17  0.5  0.56  1.0

Li Zr Zr Mn
LiZr2Mn crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 4-coordinate geometry to one Zr(1) and three equivalent Mn(1) atoms. The Li(1)-Zr(1) bond length is 2.28 Å. There is one shorter (2.38 Å) and two longer (3.05 Å) Li(1)-Mn(1) bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to one Li(1) and one Zr(2) atom. The Zr(1)-Zr(2) bond length is 1.98 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Zr(1) and one Mn(1) atom. The Zr(2)-Mn(1) bond length is 0.93 Å. Mn(1) is bonded in a distorted single-bond geometry to three equivalent Li(1) and one Zr(2) atom.