data_YTi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   4.84
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTi2Br
_chemical_formula_sum   'Y1 Ti2 Br1'
_cell_volume   87.23
_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
  Y  Y3  1  0.0  0.42  0.75  1.0
  Ti  Ti1  1  0.64  0.42  0.0  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.64  0.0  0.75  1.0

data_YTi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.84
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTi2Br
_chemical_formula_sum   'Y1 Ti2 Br1'
_cell_volume   87.23
_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
  Y  Y0  1  0.0  0.42  0.75  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.64  0.42  0.0  1.0
  Br  Br3  1  0.64  0.0  0.75  1.0

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