data_TiAlCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.74
_cell_length_b   8.74
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   154.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlCu4
_chemical_formula_sum   'Ti2 Al2 Cu8'
_cell_volume   166.3
_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  Ti10  1  0.95  0.17  0.76  1.0
  Ti  Ti11  1  0.95  0.83  0.25  1.0
  Al  Al0  1  0.95  0.61  0.76  1.0
  Al  Al1  1  0.95  0.39  0.25  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.5  1.0
  Cu  Cu4  1  0.95  0.04  0.96  1.0
  Cu  Cu5  1  0.95  0.96  0.46  1.0
  Cu  Cu6  1  0.95  0.04  0.55  1.0
  Cu  Cu7  1  0.95  0.96  0.05  1.0
  Cu  Cu8  1  0.95  0.91  0.76  1.0
  Cu  Cu9  1  0.95  0.09  0.25  1.0

data_TiAlCu4
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.9
_cell_length_b   5.01
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   102.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiAlCu4
_chemical_formula_sum   'Ti2 Al2 Cu8'
_cell_volume   166.3
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.17  0.5  0.11  1.0
  Ti  Ti1  1  0.83  0.0  0.78  1.0
  Al  Al2  1  0.39  0.0  0.33  1.0
  Al  Al3  1  0.61  0.5  0.56  1.0
  Cu  Cu4  2  0.0  0.24  0.0  1.0
  Cu  Cu5  2  0.04  0.3  0.99  1.0
  Cu  Cu6  2  0.96  0.2  0.91  1.0
  Cu  Cu7  1  0.09  0.0  0.03  1.0
  Cu  Cu8  1  0.91  0.5  0.86  1.0

Ti Ti Al Al Cu Cu Cu Cu Cu Cu Cu Cu