data_Ba3Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47
_cell_length_b   7.47
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Mn
_chemical_formula_sum   'Ba6 Mn2'
_cell_volume   417.17
_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  0.87  0.0  0.74  1.0
  Ba  Ba1  1  0.6  0.0  0.74  1.0
  Ba  Ba2  1  0.74  0.87  0.0  1.0
  Ba  Ba3  1  0.74  0.6  0.0  1.0
  Ba  Ba4  1  0.0  0.74  0.6  1.0
  Ba  Ba5  1  0.0  0.74  0.87  1.0
  Mn  Mn6  1  0.74  0.74  0.74  1.0
  Mn  Mn7  1  0.0  0.0  0.0  1.0

data_Ba3Mn
_symmetry_space_group_name_H-M   R3
_cell_length_a   10.57
_cell_length_b   10.57
_cell_length_c   12.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ba3Mn
_chemical_formula_sum   'Ba18 Mn6'
_cell_volume   1251.5
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.0  0.13  0.87  1.0
  Ba  Ba1  9  0.16  0.71  0.45  1.0
  Mn  Mn2  3  0.0  0.0  0.0  1.0
  Mn  Mn3  3  0.0  0.0  0.74  1.0

Ba Ba Ba Ba Ba Ba Mn Mn
Ba Ba Ba Ba Ba Ba Mn Mn 0 2 o - + 0 6 o - o 0 1 o o o 0 4 + - o 0 5 + - o 0 7 + o + 1 2 o - + 1 6 o - o 2 6 o o - 2 5 + o - 2 3 o o o 2 7 + + o 3 6 o o - 3 5 + o - 4 6 - o o 4 5 o o o 5 6 - o o 5 7 o + + 