data_TiZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   152.59
_cell_angle_beta   152.59
_cell_angle_gamma   39.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn2
_chemical_formula_sum   'Ti1 Zn2'
_cell_volume   45.47
_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  0.0  0.72  1.0
  Zn  Zn2  1  0.0  0.0  0.57  1.0

data_TiZn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   109.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiZn2
_chemical_formula_sum   'Ti2 Zn4'
_cell_volume   90.93
_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  0.0  1.0
  Zn  Zn1  2  0.0  0.0  0.28  1.0
  Zn  Zn2  2  0.0  0.0  0.43  1.0

Ti Zn Zn
Ti Zn Zn 0 1 o o - 1 2 o o o 