data_Ba2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.39
_cell_length_b   11.39
_cell_length_c   11.39
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Mn
_chemical_formula_sum   'Ba16 Mn8'
_cell_volume   1044.67
_cell_formula_units_Z   8
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  0.01  0.04  0.04  1.0
  Ba  Ba1  1  0.04  0.01  0.04  1.0
  Ba  Ba2  1  0.01  0.01  0.01  1.0
  Ba  Ba3  1  0.04  0.04  0.01  1.0
  Ba  Ba4  1  0.08  0.08  0.02  1.0
  Ba  Ba5  1  0.14  0.08  0.08  1.0
  Ba  Ba6  1  0.08  0.14  0.08  1.0
  Ba  Ba7  1  0.08  0.02  0.08  1.0
  Ba  Ba8  1  0.02  0.08  0.08  1.0
  Ba  Ba9  1  0.08  0.08  0.14  1.0
  Ba  Ba10  1  0.05  0.05  0.11  1.0
  Ba  Ba11  1  0.99  0.05  0.05  1.0
  Ba  Ba12  1  0.05  0.99  0.05  1.0
  Ba  Ba13  1  0.05  0.11  0.05  1.0
  Ba  Ba14  1  0.11  0.05  0.05  1.0
  Ba  Ba15  1  0.05  0.05  0.99  1.0
  Mn  Mn16  1  0.05  0.05  1.0  1.0
  Mn  Mn17  1  1.0  1.0  1.0  1.0
  Mn  Mn18  1  0.05  1.0  0.05  1.0
  Mn  Mn19  1  1.0  0.05  0.05  1.0
  Mn  Mn20  1  0.03  0.03  0.13  1.0
  Mn  Mn21  1  0.13  0.13  0.13  1.0
  Mn  Mn22  1  0.03  0.13  0.03  1.0
  Mn  Mn23  1  0.13  0.03  0.03  1.0

data_Ba2Mn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   11.39
_cell_length_b   11.39
_cell_length_c   27.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba2Mn
_chemical_formula_sum   'Ba48 Mn24'
_cell_volume   3134.02
_cell_formula_units_Z   24
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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  0.02  0.01  0.97  1.0
  Ba  Ba1  9  0.02  0.04  0.9  1.0
  Ba  Ba2  9  0.02  0.04  0.93  1.0
  Ba  Ba3  9  0.04  0.02  0.94  1.0
  Ba  Ba4  9  0.04  0.02  0.97  1.0
  Ba  Ba5  3  0.0  0.0  0.99  1.0
  Mn  Mn6  9  0.04  0.07  0.94  1.0
  Mn  Mn7  9  0.04  0.02  0.96  1.0
  Mn  Mn8  3  0.0  0.0  0.0  1.0
  Mn  Mn9  3  0.0  0.0  0.87  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Mn Mn Mn Mn Mn Mn Mn Mn