data_LiMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.44
_cell_length_b   2.44
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn
_chemical_formula_sum   'Li2 Mn2'
_cell_volume   49.22
_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  0.36  0.01  0.29  1.0
  Li  Li1  1  0.36  0.99  0.66  1.0
  Mn  Mn2  1  0.36  0.01  0.43  1.0
  Mn  Mn3  1  0.36  0.99  0.52  1.0

data_LiMn
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   4.06
_cell_length_b   2.71
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   LiMn
_chemical_formula_sum   'Li4 Mn4'
_cell_volume   98.44
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  4  0.01  0.0  0.18  1.0
  Mn  Mn1  4  0.01  0.0  0.05  1.0

Li Li Mn Mn
Li Li Mn Mn 0 2 o o o 1 3 o o o 2 3 o - o 