data_Ba2ScMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   4.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScMn
_chemical_formula_sum   'Ba2 Sc1 Mn1'
_cell_volume   145.62
_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  0.95  0.08  1.0
  Ba  Ba1  1  0.95  0.0  0.08  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.95  0.95  0.0  1.0

data_Ba2ScMn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.36
_cell_length_b   8.36
_cell_length_c   4.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2ScMn
_chemical_formula_sum   'Ba4 Sc2 Mn2'
_cell_volume   291.23
_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  4  0.48  0.48  0.08  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Mn  Mn2  2  0.45  0.5  0.0  1.0

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