data_NaLiMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   2.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiMn2
_chemical_formula_sum   'Na1 Li1 Mn2'
_cell_volume   74.22
_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
  Na  Na3  1  0.75  0.0  0.0  1.0
  Li  Li0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.37  0.44  0.38  1.0
  Mn  Mn2  1  0.37  0.56  0.38  1.0

data_NaLiMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   5.5
_cell_length_c   5.61
_cell_angle_alpha   119.36
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiMn2
_chemical_formula_sum   'Na1 Li1 Mn2'
_cell_volume   74.22
_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
  Na  Na0  1  0.0  0.0  0.75  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.38  0.44  0.82  1.0
  Mn  Mn3  1  0.38  0.56  0.93  1.0

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