data_ZrTi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.24
_cell_angle_alpha   103.78
_cell_angle_beta   103.78
_cell_angle_gamma   32.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Cl
_chemical_formula_sum   'Zr1 Ti2 Cl1'
_cell_volume   76.79
_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  0.42  0.0  0.75  1.0
  Ti  Ti1  1  0.9  0.0  0.3  1.0
  Ti  Ti2  1  0.07  0.0  0.7  1.0
  Cl  Cl0  1  0.98  0.0  0.86  1.0

data_ZrTi2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   5.24
_cell_length_c   5.28
_cell_angle_alpha   103.78
_cell_angle_beta   106.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Cl
_chemical_formula_sum   'Zr1 Ti2 Cl1'
_cell_volume   76.79
_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  0.0  0.75  0.42  1.0
  Ti  Ti1  1  0.0  0.3  0.9  1.0
  Ti  Ti2  1  0.0  0.7  0.07  1.0
  Cl  Cl3  1  0.0  0.86  0.98  1.0

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