data_LiMn2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn2As
_chemical_formula_sum   'Li1 Mn2 As1'
_cell_volume   55.64
_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  Li1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.62  0.62  0.35  1.0
  Mn  Mn3  1  0.62  0.62  0.95  1.0
  As  As0  1  0.0  0.0  0.65  1.0

data_LiMn2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiMn2As
_chemical_formula_sum   'Li2 Mn4 As2'
_cell_volume   111.28
_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  0.0  1.0
  Mn  Mn1  2  0.12  0.5  0.35  1.0
  Mn  Mn2  2  0.12  0.5  0.95  1.0
  As  As3  2  0.0  0.0  0.65  1.0

Li Mn Mn As
Li Mn Mn As 0 2 - - - 0 3 o o - 0 1 - - o 1 2 o o - 1 3 + + o 
LiMn2As is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LiMn2As clusters. Li(1) is bonded in a 2-coordinate geometry to one Mn(2) and one As(1) atom. The Li(1)-Mn(2) bond length is 1.76 Å. The Li(1)-As(1) bond length is 1.84 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 1-coordinate geometry to one As(1) atom. The Mn(1)-As(1) bond length is 2.36 Å. In the second Mn site, Mn(2) is bonded in a 1-coordinate geometry to one Li(1) atom. As(1) is bonded in a 1-coordinate geometry to one Li(1) and one Mn(1) atom.