data_Ba3Mn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Mn2
_chemical_formula_sum   'Ba3 Mn2'
_cell_volume   204.01
_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  0.0  1.0
  Ba  Ba1  1  0.87  0.66  0.74  1.0
  Ba  Ba2  1  0.0  0.32  0.41  1.0
  Mn  Mn3  1  0.87  0.66  0.96  1.0
  Mn  Mn4  1  0.0  0.32  0.18  1.0

data_Ba3Mn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Mn2
_chemical_formula_sum   'Ba3 Mn2'
_cell_volume   204.01
_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  0.0  1.0
  Ba  Ba1  1  0.0  0.32  0.41  1.0
  Ba  Ba2  1  0.87  0.66  0.74  1.0
  Mn  Mn3  1  0.0  0.32  0.18  1.0
  Mn  Mn4  1  0.87  0.66  0.96  1.0

Ba Ba Ba Mn Mn
Ba Ba Ba Mn Mn 0 3 - - - 1 3 o o o 2 4 o o o 