data_LaTiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   7.22
_cell_angle_alpha   150.82
_cell_angle_beta   149.67
_cell_angle_gamma   42.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTiSe2
_chemical_formula_sum   'La1 Ti1 Se2'
_cell_volume   92.48
_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
  La  La0  1  0.0  0.89  0.75  1.0
  Ti  Ti3  1  0.0  0.0  0.13  1.0
  Se  Se1  1  0.0  0.0  0.37  1.0
  Se  Se2  1  0.82  0.0  0.21  1.0

data_LaTiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.78
_cell_length_c   7.22
_cell_angle_alpha   105.16
_cell_angle_beta   104.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTiSe2
_chemical_formula_sum   'La1 Ti1 Se2'
_cell_volume   92.48
_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
  La  La0  1  0.25  0.14  0.14  1.0
  Ti  Ti1  1  0.87  0.87  0.87  1.0
  Se  Se2  1  0.61  0.79  0.61  1.0
  Se  Se3  1  0.63  0.63  0.63  1.0

La Ti Se Se