data_BaMnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   151.11
_cell_angle_beta   151.11
_cell_angle_gamma   41.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMnB
_chemical_formula_sum   'Ba1 Mn1 B1'
_cell_volume   51.42
_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  Ba1  1  0.0  0.0  0.77  1.0
  Mn  Mn2  1  0.0  0.0  0.69  1.0
  B  B0  1  0.0  0.0  0.85  1.0

data_BaMnB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   110.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaMnB
_chemical_formula_sum   'Ba2 Mn2 B2'
_cell_volume   102.85
_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+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  0.27  0.5  0.77  1.0
  Mn  Mn1  2  0.19  0.5  0.69  1.0
  B  B2  2  0.35  0.5  0.85  1.0

Ba Mn B
Ba Mn B 0 1 o o o 0 2 o o o 