data_TiAlCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   144.26
_cell_angle_beta   129.12
_cell_angle_gamma   63.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlCr2
_chemical_formula_sum   'Ti1 Al1 Cr2'
_cell_volume   54.75
_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  0.52  0.0  0.1  1.0
  Al  Al0  1  0.0  0.0  0.42  1.0
  Cr  Cr1  1  0.52  0.0  0.2  1.0
  Cr  Cr2  1  0.0  0.0  0.93  1.0

data_TiAlCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.26
_cell_length_c   4.96
_cell_angle_alpha   115.44
_cell_angle_beta   107.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlCr2
_chemical_formula_sum   'Ti1 Al1 Cr2'
_cell_volume   54.75
_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  0.42  0.9  0.42  1.0
  Al  Al1  1  0.58  0.58  0.58  1.0
  Cr  Cr2  1  0.07  0.07  0.07  1.0
  Cr  Cr3  1  0.32  0.8  0.32  1.0

Ti Al Cr Cr