data_TiCr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   134.78
_cell_angle_beta   134.78
_cell_angle_gamma   65.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr2Br
_chemical_formula_sum   'Ti1 Cr2 Br1'
_cell_volume   63.05
_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  0.0  0.0  0.22  1.0
  Cr  Cr2  1  0.0  0.93  0.11  1.0
  Br  Br0  1  0.93  0.0  0.11  1.0

data_TiCr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   5.03
_cell_angle_alpha   112.61
_cell_angle_beta   112.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr2Br
_chemical_formula_sum   'Ti1 Cr2 Br1'
_cell_volume   63.05
_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  0.78  0.0  0.78  1.0
  Cr  Cr2  1  0.82  0.93  0.82  1.0
  Br  Br3  1  0.89  0.0  0.82  1.0

Ti Cr Cr Br