data_TiAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   3.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAu2Br
_chemical_formula_sum   'Ti1 Au2 Br1'
_cell_volume   81.52
_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  Ti3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.32  0.31  0.67  1.0
  Au  Au1  1  0.32  0.69  0.67  1.0
  Br  Br2  1  0.64  0.0  0.0  1.0

data_TiAu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.28
_cell_length_c   5.32
_cell_angle_alpha   119.75
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAu2Br
_chemical_formula_sum   'Ti1 Au2 Br1'
_cell_volume   81.52
_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
  Au  Au1  1  0.67  0.31  0.63  1.0
  Au  Au2  1  0.67  0.69  0.01  1.0
  Br  Br3  1  0.0  0.0  0.64  1.0

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