data_NaLi2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.57
_cell_length_b   10.57
_cell_length_c   10.57
_cell_angle_alpha   16.36
_cell_angle_beta   16.36
_cell_angle_gamma   16.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi2Mn
_chemical_formula_sum   'Na1 Li2 Mn1'
_cell_volume   81.7
_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  0.0  0.0  0.75  1.0
  Li  Li0  1  0.0  0.0  0.19  1.0
  Li  Li1  1  0.0  0.0  0.58  1.0
  Mn  Mn2  1  0.0  0.0  0.4  1.0

data_NaLi2Mn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.21
_cell_length_b   3.01
_cell_length_c   10.57
_cell_angle_alpha   90.0
_cell_angle_beta   99.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaLi2Mn
_chemical_formula_sum   'Na2 Li4 Mn2'
_cell_volume   163.4
_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
  Na  Na0  2  -0.0  0.0  0.25  1.0
  Li  Li1  2  -0.0  0.0  0.81  1.0
  Li  Li2  2  -0.0  0.0  0.42  1.0
  Mn  Mn3  2  -0.0  0.0  0.6  1.0

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