data_Ti2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   3.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   143.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Cu
_chemical_formula_sum   'Ti4 Cu2'
_cell_volume   91.5
_cell_formula_units_Z   2
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  0.95  0.0  0.97  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ti  Ti4  1  0.95  0.03  0.0  1.0
  Ti  Ti5  1  0.95  0.97  0.0  1.0
  Cu  Cu0  1  0.95  0.89  0.97  1.0
  Cu  Cu1  1  0.95  0.11  0.97  1.0

data_Ti2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.95
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   108.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Cu
_chemical_formula_sum   'Ti4 Cu2'
_cell_volume   91.5
_cell_formula_units_Z   2
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
  Ti  Ti1  1  0.0  0.03  0.05  1.0
  Ti  Ti2  1  0.03  -0.0  0.08  1.0
  Ti  Ti3  1  0.97  0.0  0.01  1.0
  Cu  Cu4  1  0.11  0.03  0.16  1.0
  Cu  Cu5  1  0.89  0.03  0.93  1.0

Ti Ti Ti Ti Cu Cu
Ti Ti Ti Ti Cu Cu 0 2 o o + 0 3 o - + 1 3 - - o 1 4 - - - 2 5 o o - 3 4 o o - 