data_TiZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   5.11
_cell_angle_alpha   101.54
_cell_angle_beta   101.54
_cell_angle_gamma   32.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn3
_chemical_formula_sum   'Ti1 Zn3'
_cell_volume   61.47
_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  Ti0  1  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.71  0.0  0.27  1.0
  Zn  Zn2  1  0.08  0.0  0.5  1.0
  Zn  Zn3  1  0.45  0.0  0.73  1.0

data_TiZn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   4.8
_cell_length_c   5.11
_cell_angle_alpha   101.54
_cell_angle_beta   90.0
_cell_angle_gamma   106.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn3
_chemical_formula_sum   'Ti1 Zn3'
_cell_volume   61.47
_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  Ti0  1  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.0  0.29  0.73  1.0
  Zn  Zn2  1  0.0  0.55  0.27  1.0
  Zn  Zn3  1  0.0  0.92  0.5  1.0

Ti Zn Zn Zn
Ti Zn Zn Zn 0 3 - o - 0 3 o o - 0 0 + - o 0 1 - o o 0 2 o o - 0 2 o o o 1 2 + o o 2 3 o o o 