data_TiNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   6.3
_cell_angle_alpha   90.06
_cell_angle_beta   90.06
_cell_angle_gamma   58.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi2Br
_chemical_formula_sum   'Ti1 Ni2 Br1'
_cell_volume   71.59
_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  0.93  0.0  0.59  1.0
  Ni  Ni1  1  0.76  0.0  0.69  1.0
  Ni  Ni2  1  0.01  0.0  0.7  1.0
  Br  Br0  1  0.8  0.0  0.77  1.0

data_TiNi2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.64
_cell_length_b   6.24
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiNi2Br
_chemical_formula_sum   'Ti2 Ni4 Br2'
_cell_volume   143.2
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.07  0.0  0.41  1.0
  Ni  Ni1  2  0.24  0.0  0.31  1.0
  Ni  Ni2  2  0.49  0.5  0.3  1.0
  Br  Br3  2  0.2  0.0  0.23  1.0

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