data_Ti2BSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   31.22
_cell_angle_beta   31.22
_cell_angle_gamma   31.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BSe
_chemical_formula_sum   'Ti2 B1 Se1'
_cell_volume   58.44
_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  0.0  0.0  0.06  1.0
  Ti  Ti3  1  0.0  0.0  0.78  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.92  1.0

data_Ti2BSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.83
_cell_length_b   3.37
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   108.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2BSe
_chemical_formula_sum   'Ti4 B2 Se2'
_cell_volume   116.88
_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
  Ti  Ti0  2  0.0  0.0  0.22  1.0
  Ti  Ti1  2  0.0  0.0  0.94  1.0
  B  B2  2  0.0  0.0  0.0  1.0
  Se  Se3  2  0.0  0.0  0.08  1.0

Ti Ti B Se
Ti Ti B Se 0 2 o o o 1 3 o o o 2 3 o o - 