data_Ti2ZnMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2ZnMo
_chemical_formula_sum   'Ti2 Zn1 Mo1'
_cell_volume   63.63
_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  Ti1  1  0.62  0.62  0.49  1.0
  Ti  Ti2  1  0.62  0.62  0.6  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.0  0.0  0.04  1.0

data_Ti2ZnMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2ZnMo
_chemical_formula_sum   'Ti4 Zn2 Mo2'
_cell_volume   127.27
_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  0.12  0.5  0.49  1.0
  Ti  Ti1  2  0.12  0.5  0.6  1.0
  Zn  Zn2  2  0.0  0.0  0.0  1.0
  Mo  Mo3  2  0.0  0.0  0.04  1.0

Ti Ti Zn Mo
Ti Ti Zn Mo 0 1 o o o 2 3 o o o 