data_ZrTiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.65
_cell_length_c   7.87
_cell_angle_alpha   90.0
_cell_angle_beta   103.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiBr2
_chemical_formula_sum   'Zr1 Ti1 Br2'
_cell_volume   104.51
_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
  Zr  Zr3  1  0.14  0.82  0.27  1.0
  Ti  Ti2  1  0.45  0.0  0.5  1.0
  Br  Br0  1  0.55  0.0  0.67  1.0
  Br  Br1  1  0.61  0.82  0.04  1.0

data_ZrTiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.75
_cell_length_c   7.87
_cell_angle_alpha   103.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiBr2
_chemical_formula_sum   'Zr1 Ti1 Br2'
_cell_volume   104.51
_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
  Zr  Zr0  1  0.18  0.86  0.73  1.0
  Ti  Ti1  1  0.0  0.55  0.5  1.0
  Br  Br2  1  0.0  0.45  0.33  1.0
  Br  Br3  1  0.18  0.39  0.96  1.0

Zr Ti Br Br