data_BaSc2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   8.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Mn
_chemical_formula_sum   'Ba1 Sc2 Mn1'
_cell_volume   108.69
_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  0.84  0.84  0.37  1.0
  Sc  Sc2  1  0.84  0.84  0.62  1.0
  Sc  Sc3  1  0.0  0.0  0.31  1.0
  Mn  Mn1  1  0.0  0.0  0.84  1.0

data_BaSc2Mn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   8.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaSc2Mn
_chemical_formula_sum   'Ba2 Sc4 Mn2'
_cell_volume   217.39
_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  2  0.34  0.5  0.37  1.0
  Sc  Sc1  2  0.0  0.0  0.31  1.0
  Sc  Sc2  2  0.34  0.5  0.62  1.0
  Mn  Mn3  2  0.0  0.0  0.84  1.0

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