data_ZrTiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   144.69
_cell_angle_beta   144.69
_cell_angle_gamma   50.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiBr2
_chemical_formula_sum   'Zr1 Ti1 Br2'
_cell_volume   86.49
_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  0.94  0.0  0.88  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.77  1.0
  Br  Br1  1  0.0  0.94  0.88  1.0

data_ZrTiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   6.38
_cell_angle_alpha   107.65
_cell_angle_beta   107.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiBr2
_chemical_formula_sum   'Zr1 Ti1 Br2'
_cell_volume   86.49
_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  0.88  0.95  0.95  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.77  0.77  0.77  1.0
  Br  Br3  1  0.95  0.88  0.95  1.0

Zr Ti Br Br
Zr Ti Br Br 0 3 + - o 0 1 + o + 0 2 + o o 1 3 o - - 2 3 o - o 