data_Ti5Cu7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   99.12
_cell_angle_beta   99.12
_cell_angle_gamma   133.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Cu7
_chemical_formula_sum   'Ti5 Cu7'
_cell_volume   176.88
_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  Ti7  1  0.0  0.0  0.53  1.0
  Ti  Ti8  1  0.62  0.62  0.19  1.0
  Ti  Ti9  1  0.54  0.54  0.75  1.0
  Ti  Ti10  1  0.54  0.46  0.75  1.0
  Ti  Ti11  1  0.46  0.54  0.75  1.0
  Cu  Cu0  1  0.0  0.0  0.13  1.0
  Cu  Cu1  1  0.0  0.16  0.61  1.0
  Cu  Cu2  1  0.16  0.0  0.61  1.0
  Cu  Cu3  1  0.06  0.0  0.88  1.0
  Cu  Cu4  1  0.1  0.16  0.33  1.0
  Cu  Cu5  1  0.0  0.06  0.88  1.0
  Cu  Cu6  1  0.16  0.1  0.33  1.0

data_Ti5Cu7
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.11
_cell_length_b   11.77
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   113.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti5Cu7
_chemical_formula_sum   'Ti10 Cu14'
_cell_volume   353.77
_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  4  0.0  0.46  0.25  1.0
  Ti  Ti1  2  0.0  0.0  0.47  1.0
  Ti  Ti2  2  0.38  0.0  0.81  1.0
  Ti  Ti3  2  0.46  0.0  0.25  1.0
  Cu  Cu4  4  0.37  0.47  0.67  1.0
  Cu  Cu5  4  0.42  0.42  0.39  1.0
  Cu  Cu6  4  0.47  0.53  0.12  1.0
  Cu  Cu7  2  0.0  0.0  0.87  1.0

Ti Ti Ti Ti Ti Cu Cu Cu Cu Cu Cu Cu