data_Ti2MnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02
_cell_length_b   4.02
_cell_length_c   4.4
_cell_angle_alpha   105.57
_cell_angle_beta   105.57
_cell_angle_gamma   46.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2MnB
_chemical_formula_sum   'Ti2 Mn1 B1'
_cell_volume   49.58
_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
  Ti  Ti2  1  0.03  0.0  0.28  1.0
  Ti  Ti3  1  0.06  0.0  0.93  1.0
  Mn  Mn1  1  0.05  0.0  0.1  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ti2MnB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.02
_cell_length_c   4.4
_cell_angle_alpha   105.57
_cell_angle_beta   90.0
_cell_angle_gamma   113.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2MnB
_chemical_formula_sum   'Ti2 Mn1 B1'
_cell_volume   49.58
_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
  Ti  Ti0  1  0.0  0.94  0.07  1.0
  Ti  Ti1  1  0.0  0.97  0.72  1.0
  Mn  Mn2  1  0.0  0.95  0.9  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ti Ti Mn B
Ti Ti Mn B 0 2 o o o 1 3 o o + 2 3 o o o 