data_TiZn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   5.23
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   108.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn2Br
_chemical_formula_sum   'Ti1 Zn2 Br1'
_cell_volume   78.5
_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  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.34  0.61  0.69  1.0
  Zn  Zn3  1  0.28  0.61  0.05  1.0
  Br  Br0  1  0.81  0.0  0.37  1.0

data_TiZn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.98
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn2Br
_chemical_formula_sum   'Ti1 Zn2 Br1'
_cell_volume   78.5
_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  0.66  0.31  0.39  1.0
  Zn  Zn2  1  0.72  0.95  0.39  1.0
  Br  Br3  1  0.19  0.63  0.0  1.0

Ti Zn Zn Br