data_Ti2CuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   133.48
_cell_angle_beta   125.16
_cell_angle_gamma   74.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuSe
_chemical_formula_sum   'Ti2 Cu1 Se1'
_cell_volume   61.28
_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  Ti2  1  0.87  0.0  0.92  1.0
  Ti  Ti3  1  0.0  0.18  0.84  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.76  1.0

data_Ti2CuSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.36
_cell_length_c   4.73
_cell_angle_alpha   117.42
_cell_angle_beta   113.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuSe
_chemical_formula_sum   'Ti2 Cu1 Se1'
_cell_volume   61.28
_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  0.16  0.34  0.34  1.0
  Ti  Ti1  1  0.95  0.08  0.95  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.24  0.24  0.24  1.0

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