data_TiCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   131.64
_cell_angle_beta   119.19
_cell_angle_gamma   81.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuSe2
_chemical_formula_sum   'Ti1 Cu1 Se2'
_cell_volume   68.75
_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  0.0  0.0  0.63  1.0
  Se  Se1  1  0.96  0.0  0.08  1.0
  Se  Se2  1  0.0  0.42  0.54  1.0

data_TiCuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   60.81
_cell_angle_beta   65.82
_cell_angle_gamma   65.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuSe2
_chemical_formula_sum   'Ti1 Cu1 Se2'
_cell_volume   68.75
_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  0.0  -0.0  0.63  1.0
  Se  Se2  1  0.0  0.04  0.08  1.0
  Se  Se3  1  0.42  0.0  0.12  1.0

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