data_TiCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   142.9
_cell_angle_beta   142.9
_cell_angle_gamma   53.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuSe2
_chemical_formula_sum   'Ti1 Cu1 Se2'
_cell_volume   68.47
_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  0.0  1.0
  Cu  Cu0  1  0.83  0.0  0.56  1.0
  Se  Se1  1  0.0  0.0  0.13  1.0
  Se  Se2  1  0.0  0.83  0.56  1.0

data_TiCuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   5.74
_cell_angle_alpha   108.55
_cell_angle_beta   108.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuSe2
_chemical_formula_sum   'Ti1 Cu1 Se2'
_cell_volume   68.47
_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  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.56  0.74  0.74  1.0
  Se  Se2  1  0.13  0.13  0.13  1.0
  Se  Se3  1  0.74  0.56  0.74  1.0

Ti Cu Se Se
Ti Cu Se Se 0 2 o o o 1 3 + - o 