data_TiBSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   7.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBSe2
_chemical_formula_sum   'Ti1 B1 Se2'
_cell_volume   76.37
_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  Ti3  1  0.57  0.57  0.57  1.0
  B  B0  1  0.0  0.0  0.85  1.0
  Se  Se1  1  0.57  0.57  0.2  1.0
  Se  Se2  1  0.0  0.0  0.81  1.0

data_TiBSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   7.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiBSe2
_chemical_formula_sum   'Ti2 B2 Se4'
_cell_volume   152.75
_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  0.07  0.5  0.57  1.0
  B  B1  2  0.0  0.0  0.85  1.0
  Se  Se2  2  0.0  0.0  0.81  1.0
  Se  Se3  2  0.07  0.5  0.2  1.0

Ti B Se Se