data_TiNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.28
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   102.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi2Br
_chemical_formula_sum   'Ti1 Ni2 Br1'
_cell_volume   62.79
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.31  0.64  0.76  1.0
  Ni  Ni2  1  0.63  0.64  0.2  1.0
  Br  Br0  1  0.36  0.0  0.98  1.0

data_TiNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.28
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   102.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi2Br
_chemical_formula_sum   'Ti1 Ni2 Br1'
_cell_volume   62.79
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.31  0.64  0.76  1.0
  Ni  Ni2  1  0.63  0.64  0.2  1.0
  Br  Br3  1  0.36  0.0  0.98  1.0

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