data_TiCr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   4.29
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   95.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr2Br
_chemical_formula_sum   'Ti1 Cr2 Br1'
_cell_volume   62.51
_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
  Cr  Cr1  1  0.14  0.14  0.96  1.0
  Cr  Cr2  1  0.4  0.14  0.91  1.0
  Br  Br0  1  0.27  0.0  0.43  1.0

data_TiCr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.29
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   95.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr2Br
_chemical_formula_sum   'Ti1 Cr2 Br1'
_cell_volume   62.51
_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
  Cr  Cr1  1  0.14  0.14  0.96  1.0
  Cr  Cr2  1  0.4  0.14  0.91  1.0
  Br  Br3  1  0.27  0.0  0.43  1.0

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