data_Na2ScMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   11.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScMn
_chemical_formula_sum   'Na2 Sc1 Mn1'
_cell_volume   98.04
_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  Na1  1  0.67  0.0  0.49  1.0
  Na  Na2  1  0.67  0.0  0.01  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.0  0.0  0.75  1.0

data_Na2ScMn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   11.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScMn
_chemical_formula_sum   'Na2 Sc1 Mn1'
_cell_volume   98.04
_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  0.67  0.0  0.01  1.0
  Na  Na1  1  0.67  0.0  0.49  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.0  0.0  0.75  1.0

Na Na Sc Mn
Na Na Sc Mn 0 0 + + o 0 0 o + o 0 0 + o o 0 3 o o o 0 3 + o o 1 2 + o o 1 3 + o - 1 3 o o - 2 3 o o - 3 3 + + o 3 3 o + o 3 3 + o o 