data_TiB2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   32.9
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiB2Se
_chemical_formula_sum   'Ti1 B2 Se1'
_cell_volume   53.34
_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  0.67  0.0  0.69  1.0
  B  B0  1  0.0  0.0  0.11  1.0
  B  B1  1  0.0  0.0  0.13  1.0
  Se  Se2  1  0.0  0.0  0.68  1.0

data_TiB2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.33
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   106.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiB2Se
_chemical_formula_sum   'Ti1 B2 Se1'
_cell_volume   53.34
_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  0.31  0.67  0.31  1.0
  B  B1  1  0.87  0.0  0.87  1.0
  B  B2  1  0.89  0.0  0.89  1.0
  Se  Se3  1  0.32  0.0  0.32  1.0

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