data_BaMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.56
_cell_length_c   4.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn
_chemical_formula_sum   'Ba2 Mn2'
_cell_volume   124.06
_cell_formula_units_Z   2
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  0.5  0.0  0.29  1.0
  Ba  Ba1  1  0.0  0.78  0.18  1.0
  Mn  Mn2  1  0.0  0.0  0.02  1.0
  Mn  Mn3  1  0.5  0.78  0.45  1.0

data_BaMn
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   4.46
_cell_length_b   5.0
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   BaMn
_chemical_formula_sum   'Ba2 Mn2'
_cell_volume   124.06
_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, y+1/2, -z'
  4  'x, -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  0.06  0.25  0.61  1.0
  Mn  Mn1  2  0.21  0.25  0.39  1.0

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