data_TiZnBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   7.55
_cell_angle_alpha   100.21
_cell_angle_beta   100.21
_cell_angle_gamma   51.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnBr2
_chemical_formula_sum   'Ti1 Zn1 Br2'
_cell_volume   101.18
_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  Ti2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.01  0.0  0.7  1.0
  Br  Br0  1  0.12  0.0  0.38  1.0
  Br  Br1  1  0.91  0.0  0.02  1.0

data_TiZnBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   4.17
_cell_length_c   7.55
_cell_angle_alpha   100.21
_cell_angle_beta   90.0
_cell_angle_gamma   115.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnBr2
_chemical_formula_sum   'Ti1 Zn1 Br2'
_cell_volume   101.18
_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  0.0  0.99  0.3  1.0
  Br  Br2  1  0.0  0.09  0.98  1.0
  Br  Br3  1  0.0  0.88  0.62  1.0

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