data_TiCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76
_cell_length_b   7.76
_cell_length_c   7.76
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr2
_chemical_formula_sum   'Ti8 Cr16'
_cell_volume   330.97
_cell_formula_units_Z   8
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  Ti16  1  0.96  0.96  0.96  1.0
  Ti  Ti17  1  0.51  0.51  0.96  1.0
  Ti  Ti18  1  0.51  0.96  0.51  1.0
  Ti  Ti19  1  0.96  0.51  0.51  1.0
  Ti  Ti20  1  0.77  0.77  0.77  1.0
  Ti  Ti21  1  0.21  0.21  0.77  1.0
  Ti  Ti22  1  0.21  0.77  0.21  1.0
  Ti  Ti23  1  0.77  0.21  0.21  1.0
  Cr  Cr0  1  0.37  0.12  0.12  1.0
  Cr  Cr1  1  0.12  0.37  0.12  1.0
  Cr  Cr2  1  0.12  0.12  0.37  1.0
  Cr  Cr3  1  0.37  0.37  0.37  1.0
  Cr  Cr4  1  0.49  0.49  0.52  1.0
  Cr  Cr5  1  0.49  0.52  0.49  1.0
  Cr  Cr6  1  0.52  0.49  0.49  1.0
  Cr  Cr7  1  0.46  0.49  0.49  1.0
  Cr  Cr8  1  0.49  0.46  0.49  1.0
  Cr  Cr9  1  0.49  0.49  0.46  1.0
  Cr  Cr10  1  0.24  0.24  0.21  1.0
  Cr  Cr11  1  0.24  0.21  0.24  1.0
  Cr  Cr12  1  0.21  0.24  0.24  1.0
  Cr  Cr13  1  0.26  0.24  0.24  1.0
  Cr  Cr14  1  0.24  0.26  0.24  1.0
  Cr  Cr15  1  0.24  0.24  0.26  1.0

data_TiCr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.76
_cell_length_b   7.76
_cell_length_c   19.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiCr2
_chemical_formula_sum   'Ti24 Cr48'
_cell_volume   992.9
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.04  0.52  0.01  1.0
  Ti  Ti1  9  0.19  0.37  0.6  1.0
  Ti  Ti2  3  0.0  0.0  0.04  1.0
  Ti  Ti3  3  0.0  0.0  0.23  1.0
  Cr  Cr4  9  0.01  0.02  0.75  1.0
  Cr  Cr5  9  0.01  0.02  0.5  1.0
  Cr  Cr6  9  0.02  0.01  0.77  1.0
  Cr  Cr7  9  0.02  0.01  0.52  1.0
  Cr  Cr8  9  0.08  0.17  0.8  1.0
  Cr  Cr9  3  0.0  0.0  0.63  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr