data_BaScMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   6.12
_cell_angle_alpha   101.52
_cell_angle_beta   101.52
_cell_angle_gamma   35.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScMn2
_chemical_formula_sum   'Ba1 Sc1 Mn2'
_cell_volume   100.04
_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
  Ba  Ba0  1  0.19  0.0  0.3  1.0
  Sc  Sc3  1  0.61  0.0  0.66  1.0
  Mn  Mn1  1  0.6  0.0  0.63  1.0
  Mn  Mn2  1  0.79  0.0  0.38  1.0

data_BaScMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.34
_cell_length_c   6.12
_cell_angle_alpha   101.52
_cell_angle_beta   90.0
_cell_angle_gamma   107.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScMn2
_chemical_formula_sum   'Ba1 Sc1 Mn2'
_cell_volume   100.04
_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
  Ba  Ba0  1  0.0  0.81  0.7  1.0
  Sc  Sc1  1  0.0  0.39  0.34  1.0
  Mn  Mn2  1  0.0  0.21  0.62  1.0
  Mn  Mn3  1  0.0  0.4  0.37  1.0

Ba Sc Mn Mn