data_BaMnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMnB
_chemical_formula_sum   'Ba2 Mn2 B2'
_cell_volume   138.63
_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  Ba2  1  0.89  0.0  0.98  1.0
  Ba  Ba3  1  0.0  0.89  0.71  1.0
  Mn  Mn4  1  0.0  0.0  0.0  1.0
  Mn  Mn5  1  0.89  0.89  0.0  1.0
  B  B0  1  0.89  0.0  0.74  1.0
  B  B1  1  0.0  0.89  0.95  1.0

data_BaMnB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaMnB
_chemical_formula_sum   'Ba4 Mn4 B4'
_cell_volume   277.25
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -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  0.0  0.0  0.71  1.0
  Ba  Ba1  2  0.39  0.5  0.98  1.0
  Mn  Mn2  4  0.45  0.45  0.0  1.0
  B  B3  2  0.0  0.0  0.95  1.0
  B  B4  2  0.39  0.5  0.74  1.0

Ba Ba Mn Mn B B