data_TiCr22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.27
_cell_length_b   9.27
_cell_length_c   9.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr22
_chemical_formula_sum   'Ti2 Cr44'
_cell_volume   562.46
_cell_formula_units_Z   2
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  Ti44  1  0.28  0.28  0.28  1.0
  Ti  Ti45  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.29  0.0  0.1  1.0
  Cr  Cr1  1  0.29  0.1  0.0  1.0
  Cr  Cr2  1  0.82  0.1  0.1  1.0
  Cr  Cr3  1  0.82  0.0  0.0  1.0
  Cr  Cr4  1  0.1  0.82  0.1  1.0
  Cr  Cr5  1  0.0  0.82  0.0  1.0
  Cr  Cr6  1  0.1  0.29  0.0  1.0
  Cr  Cr7  1  0.0  0.29  0.1  1.0
  Cr  Cr8  1  0.1  0.0  0.29  1.0
  Cr  Cr9  1  0.0  0.1  0.29  1.0
  Cr  Cr10  1  0.0  0.0  0.82  1.0
  Cr  Cr11  1  0.1  0.1  0.82  1.0
  Cr  Cr12  1  0.54  0.72  0.38  1.0
  Cr  Cr13  1  0.54  0.38  0.72  1.0
  Cr  Cr14  1  0.56  0.72  0.72  1.0
  Cr  Cr15  1  0.56  0.38  0.38  1.0
  Cr  Cr16  1  0.72  0.72  0.56  1.0
  Cr  Cr17  1  0.38  0.38  0.56  1.0
  Cr  Cr18  1  0.72  0.38  0.54  1.0
  Cr  Cr19  1  0.38  0.72  0.54  1.0
  Cr  Cr20  1  0.72  0.54  0.38  1.0
  Cr  Cr21  1  0.38  0.54  0.72  1.0
  Cr  Cr22  1  0.38  0.56  0.38  1.0
  Cr  Cr23  1  0.72  0.56  0.72  1.0
  Cr  Cr24  1  0.83  0.0  0.83  1.0
  Cr  Cr25  1  0.83  0.65  0.83  1.0
  Cr  Cr26  1  0.83  0.83  0.65  1.0
  Cr  Cr27  1  0.83  0.83  0.0  1.0
  Cr  Cr28  1  0.65  0.83  0.83  1.0
  Cr  Cr29  1  0.0  0.83  0.83  1.0
  Cr  Cr30  1  0.55  0.55  0.37  1.0
  Cr  Cr31  1  0.55  0.55  0.73  1.0
  Cr  Cr32  1  0.55  0.73  0.55  1.0
  Cr  Cr33  1  0.55  0.37  0.55  1.0
  Cr  Cr34  1  0.73  0.55  0.55  1.0
  Cr  Cr35  1  0.37  0.55  0.55  1.0
  Cr  Cr36  1  0.91  0.64  0.91  1.0
  Cr  Cr37  1  0.91  0.91  0.64  1.0
  Cr  Cr38  1  0.64  0.91  0.91  1.0
  Cr  Cr39  1  0.64  0.64  0.64  1.0
  Cr  Cr40  1  0.91  0.19  0.91  1.0
  Cr  Cr41  1  0.91  0.91  0.19  1.0
  Cr  Cr42  1  0.19  0.91  0.91  1.0
  Cr  Cr43  1  0.19  0.19  0.19  1.0

data_TiCr22
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.27
_cell_length_b   9.27
_cell_length_c   22.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiCr22
_chemical_formula_sum   'Ti6 Cr132'
_cell_volume   1687.37
_cell_formula_units_Z   6
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  3  0.0  0.0  0.0  1.0
  Ti  Ti1  3  0.0  0.0  0.72  1.0
  Cr  Cr2  18  0.01  0.18  0.45  1.0
  Cr  Cr3  18  0.03  0.16  0.87  1.0
  Cr  Cr4  9  0.06  0.12  0.39  1.0
  Cr  Cr5  9  0.06  0.12  0.11  1.0
  Cr  Cr6  9  0.06  0.12  0.56  1.0
  Cr  Cr7  9  0.09  0.18  0.99  1.0
  Cr  Cr8  9  0.11  0.05  0.33  1.0
  Cr  Cr9  9  0.12  0.06  0.23  1.0
  Cr  Cr10  9  0.12  0.06  0.51  1.0
  Cr  Cr11  9  0.12  0.06  0.06  1.0
  Cr  Cr12  9  0.18  0.09  0.18  1.0
  Cr  Cr13  9  0.19  0.1  0.99  1.0
  Cr  Cr14  3  0.0  0.0  0.36  1.0
  Cr  Cr15  3  0.0  0.0  0.81  1.0

Ti Ti Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr
Ti Ti Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr 0 45 o o o 1 7 o - o 1 43 - - o 1 5 - o o 1 42 - o - 1 4 - o o 1 44 o - - 1 6 o - o 1 13 o o - 1 12 o o - 2 3 o o o 2 45 o o o 3 45 o o o 4 5 o o o 4 43 o - o 4 42 o o - 5 29 o - o 5 7 + - o 5 12 + o - 5 26 o o - 6 7 o o o 6 43 - o o 6 44 o o - 7 29 - o o 7 12 o + - 7 31 o o - 8 9 o o o 8 45 o o o 9 45 o o o 10 11 o o o 10 45 o o o 11 45 o o o 12 31 o - o 12 26 - o o 12 13 o o o 13 42 - o o 13 44 o - o 14 32 o o o 14 21 o o o 14 22 o o o 14 34 o o o 15 23 o o o 15 35 o o o 15 20 o o o 15 33 o o o 16 41 o o o 17 35 o o o 17 24 o o o 17 19 o o o 17 32 o o o 18 41 o o o 19 35 o o o 19 24 o o o 19 37 o o o 20 35 o o o 20 22 o o o 20 36 o o o 21 37 o o o 21 23 o o o 21 34 o o o 22 32 o o o 22 36 o o o 23 37 o o o 23 33 o o o 24 37 o o o 24 32 o o o 25 41 o o o 26 29 o - + 26 31 + - o 27 38 o o o 28 39 o o o 29 31 + o - 30 40 o o o 32 35 o o o 32 37 o o o 33 41 o o o 34 41 o o o 35 37 o o o 36 41 o o o 