data_BaLi2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Mn
_chemical_formula_sum   'Ba1 Li2 Mn1'
_cell_volume   87.82
_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
  Ba  Ba0  1  0.0  0.0  0.56  1.0
  Li  Li1  1  0.76  0.76  0.94  1.0
  Li  Li2  1  0.76  0.76  0.17  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0

data_BaLi2Mn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaLi2Mn
_chemical_formula_sum   'Ba2 Li4 Mn2'
_cell_volume   175.63
_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
  Ba  Ba0  2  0.0  0.0  0.56  1.0
  Li  Li1  2  0.26  0.5  0.17  1.0
  Li  Li2  2  0.26  0.5  0.94  1.0
  Mn  Mn3  2  0.0  0.0  0.0  1.0

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