data_Ti2Al8Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   10.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Al8Cu
_chemical_formula_sum   'Ti2 Al8 Cu1'
_cell_volume   174.94
_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  Ti9  1  0.0  0.0  0.46  1.0
  Ti  Ti10  1  0.0  0.0  0.25  1.0
  Al  Al0  1  0.0  0.02  0.35  1.0
  Al  Al1  1  0.02  0.0  0.35  1.0
  Al  Al2  1  0.02  0.02  0.33  1.0
  Al  Al3  1  0.02  0.02  0.37  1.0
  Al  Al4  1  0.0  0.02  0.42  1.0
  Al  Al5  1  0.02  0.0  0.42  1.0
  Al  Al6  1  0.0  0.02  0.28  1.0
  Al  Al7  1  0.02  0.0  0.28  1.0
  Cu  Cu8  1  0.0  0.0  0.0  1.0

data_Ti2Al8Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   10.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2Al8Cu
_chemical_formula_sum   'Ti4 Al16 Cu2'
_cell_volume   349.88
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.25  1.0
  Ti  Ti1  2  0.0  0.0  0.46  1.0
  Al  Al2  4  0.01  0.01  0.28  1.0
  Al  Al3  4  0.01  0.01  0.35  1.0
  Al  Al4  4  0.01  0.01  0.42  1.0
  Al  Al5  2  0.02  0.0  0.33  1.0
  Al  Al6  2  0.02  0.0  0.37  1.0
  Cu  Cu7  2  0.0  0.0  0.0  1.0

Ti Ti Al Al Al Al Al Al Al Al Cu
Ti Ti Al Al Al Al Al Al Al Al Cu 0 7 o o o 0 6 o o o 1 9 o o o 1 8 o o o 1 10 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 6 7 o o o 8 9 o o o 8 10 o o o 9 10 o o o 