data_TiCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   32.84
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuSe2
_chemical_formula_sum   'Ti1 Cu1 Se2'
_cell_volume   72.31
_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  0.0  0.0  0.12  1.0
  Cu  Cu0  1  0.81  0.0  0.32  1.0
  Se  Se1  1  0.0  0.0  0.9  1.0
  Se  Se2  1  0.81  0.0  0.89  1.0

data_TiCuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.61
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   106.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuSe2
_chemical_formula_sum   'Ti1 Cu1 Se2'
_cell_volume   72.31
_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  0.88  0.0  0.88  1.0
  Cu  Cu1  1  0.68  0.81  0.68  1.0
  Se  Se2  1  0.1  0.0  0.1  1.0
  Se  Se3  1  0.11  0.81  0.11  1.0

Ti Cu Se Se