data_Ti2AlCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   132.15
_cell_angle_beta   132.15
_cell_angle_gamma   69.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlCr
_chemical_formula_sum   'Ti2 Al1 Cr1'
_cell_volume   60.99
_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  Ti2  1  0.0  0.0  0.96  1.0
  Ti  Ti3  1  0.0  0.96  0.98  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.96  0.0  0.98  1.0

data_Ti2AlCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   4.84
_cell_angle_alpha   113.92
_cell_angle_beta   113.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlCr
_chemical_formula_sum   'Ti2 Al1 Cr1'
_cell_volume   60.99
_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  0.04  0.0  0.04  1.0
  Ti  Ti1  1  0.98  0.96  0.98  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.02  0.0  0.98  1.0

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