data_Ti3Zn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77
_cell_length_b   7.77
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Zn5
_chemical_formula_sum   'Ti6 Zn10'
_cell_volume   261.56
_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  0.41  0.75  0.75  1.0
  Ti  Ti1  1  0.7  0.98  0.25  1.0
  Ti  Ti2  1  0.17  0.0  0.75  1.0
  Ti  Ti3  1  0.59  0.75  0.25  1.0
  Ti  Ti4  1  0.6  0.0  0.25  1.0
  Ti  Ti5  1  0.3  0.98  0.75  1.0
  Zn  Zn6  1  0.16  0.46  0.25  1.0
  Zn  Zn7  1  0.96  0.27  0.75  1.0
  Zn  Zn8  1  0.69  0.0  0.25  1.0
  Zn  Zn9  1  0.84  0.46  0.75  1.0
  Zn  Zn10  1  0.0  0.49  0.0  1.0
  Zn  Zn11  1  0.0  0.49  0.5  1.0
  Zn  Zn12  1  0.89  0.24  0.0  1.0
  Zn  Zn13  1  0.89  0.24  0.5  1.0
  Zn  Zn14  1  0.08  0.0  0.75  1.0
  Zn  Zn15  1  0.04  0.27  0.25  1.0

data_Ti3Zn5
_symmetry_space_group_name_H-M   Pm
_cell_length_a   7.77
_cell_length_b   5.0
_cell_length_c   7.77
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ti3Zn5
_chemical_formula_sum   'Ti6 Zn10'
_cell_volume   261.56
_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  0.0  0.0  1.0
  Ti  Ti1  1  0.3  0.0  0.98  1.0
  Ti  Ti2  1  0.41  0.0  0.75  1.0
  Ti  Ti3  1  0.59  0.5  0.75  1.0
  Ti  Ti4  1  0.6  0.5  0.0  1.0
  Ti  Ti5  1  0.7  0.5  0.98  1.0
  Zn  Zn6  2  0.0  0.25  0.49  1.0
  Zn  Zn7  2  0.89  0.25  0.24  1.0
  Zn  Zn8  1  0.04  0.5  0.27  1.0
  Zn  Zn9  1  0.08  0.0  0.0  1.0
  Zn  Zn10  1  0.16  0.5  0.46  1.0
  Zn  Zn11  1  0.69  0.5  0.0  1.0
  Zn  Zn12  1  0.84  0.0  0.46  1.0
  Zn  Zn13  1  0.96  0.0  0.27  1.0

Ti Ti Ti Ti Ti Ti Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn
Ti Ti Ti Ti Ti Ti Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn 0 6 o o o 0 6 o o + 0 11 o o o 0 10 o o + 0 2 o + o 0 5 o o o 0 8 o + o 0 8 o + + 0 4 o + o 0 4 o + + 0 3 o o o 0 3 o o + 0 1 o o o 0 1 o o + 1 8 o + o 1 3 o o o 2 14 o o o 2 5 o - o 3 8 o + o 3 4 o + o 4 8 o o o 6 15 o o o 6 10 o o o 6 11 o o o 7 13 o o o 7 12 o o + 7 10 + o + 7 11 + o o 9 11 + o o 9 10 + o + 10 12 - o o 11 13 - o o 