data_BaSc2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52
_cell_length_b   6.52
_cell_length_c   6.52
_cell_angle_alpha   149.42
_cell_angle_beta   129.03
_cell_angle_gamma   60.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Mn
_chemical_formula_sum   'Ba1 Sc2 Mn1'
_cell_volume   108.49
_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  0.0  0.63  1.0
  Sc  Sc2  1  0.72  0.0  0.31  1.0
  Sc  Sc3  1  0.0  0.8  0.32  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0

data_BaSc2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   5.61
_cell_length_c   6.52
_cell_angle_alpha   115.48
_cell_angle_beta   105.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Mn
_chemical_formula_sum   'Ba1 Sc2 Mn1'
_cell_volume   108.49
_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  0.63  0.63  1.0
  Sc  Sc1  1  0.0  0.31  0.59  1.0
  Sc  Sc2  1  0.2  0.51  0.51  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0

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