data_Ba2LiMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   3.88
_cell_angle_alpha   91.94
_cell_angle_beta   91.94
_cell_angle_gamma   91.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiMn
_chemical_formula_sum   'Ba2 Li1 Mn1'
_cell_volume   128.95
_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  0.92  0.94  0.94  1.0
  Ba  Ba1  1  0.92  0.06  0.94  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.02  0.0  0.0  1.0

data_Ba2LiMn
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.88
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   91.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2LiMn
_chemical_formula_sum   'Ba2 Li1 Mn1'
_cell_volume   129.07
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.94  0.06  0.92  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.0  0.0  0.02  1.0

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