data_Ti3Cr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   7.1
_cell_angle_alpha   96.91
_cell_angle_beta   96.91
_cell_angle_gamma   139.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Cr5
_chemical_formula_sum   'Ti6 Cr10'
_cell_volume   218.5
_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  Ti10  1  0.97  0.74  0.46  1.0
  Ti  Ti11  1  0.0  0.0  0.69  1.0
  Ti  Ti12  1  0.26  0.97  0.46  1.0
  Ti  Ti13  1  0.44  0.74  0.0  1.0
  Ti  Ti14  1  0.0  0.0  0.23  1.0
  Ti  Ti15  1  0.74  0.97  0.0  1.0
  Cr  Cr0  1  0.33  0.3  0.0  1.0
  Cr  Cr1  1  0.59  0.38  0.46  1.0
  Cr  Cr2  1  0.0  0.71  0.23  1.0
  Cr  Cr3  1  0.59  0.04  0.0  1.0
  Cr  Cr4  1  0.33  0.12  0.46  1.0
  Cr  Cr5  1  0.38  0.59  0.0  1.0
  Cr  Cr6  1  0.12  0.67  0.46  1.0
  Cr  Cr7  1  0.71  0.0  0.23  1.0
  Cr  Cr8  1  0.12  0.33  0.0  1.0
  Cr  Cr9  1  0.38  0.41  0.46  1.0

data_Ti3Cr5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.93
_cell_length_b   7.1
_cell_length_c   7.1
_cell_angle_alpha   83.09
_cell_angle_beta   69.7
_cell_angle_gamma   69.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Cr5
_chemical_formula_sum   'Ti6 Cr10'
_cell_volume   218.5
_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  Ti0  1  0.27  0.46  0.24  1.0
  Ti  Ti1  1  0.31  0.69  0.0  1.0
  Ti  Ti2  1  0.51  0.46  0.29  1.0
  Ti  Ti3  1  0.74  -0.0  0.71  1.0
  Ti  Ti4  1  0.77  0.23  0.0  1.0
  Ti  Ti5  1  0.97  -0.0  0.76  1.0
  Cr  Cr6  1  0.04  -0.0  0.55  1.0
  Cr  Cr7  1  0.21  0.46  0.45  1.0
  Cr  Cr8  1  0.3  -0.0  0.03  1.0
  Cr  Cr9  1  0.33  -0.0  0.79  1.0
  Cr  Cr10  1  0.48  0.23  0.29  1.0
  Cr  Cr11  1  0.59  -0.0  0.79  1.0
  Cr  Cr12  1  0.65  0.46  0.21  1.0
  Cr  Cr13  1  0.77  0.23  0.71  1.0
  Cr  Cr14  1  0.92  0.46  0.21  1.0
  Cr  Cr15  1  0.94  0.46  0.97  1.0

Ti Ti Ti Ti Ti Ti Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr
Ti Ti Ti Ti Ti Ti Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr 0 12 + o o 0 2 + o o 0 1 + + o 0 8 + o o 1 14 o o + 1 2 o - o 1 10 o o o 1 6 o o + 2 10 o + o 2 4 o + o 2 8 o o o 2 12 o o o 3 11 o o o 3 5 o o o 3 9 o + o 3 13 o + o 4 5 - - o 4 13 - o o 4 8 o - o 4 15 o o o 4 10 o o o 5 9 o + o 5 13 o + o 6 11 o o o 6 14 o o o 7 10 o o o 7 15 o o o 8 12 o o o 8 10 o + o 9 13 o o o 10 15 o o o 11 13 o + o 11 14 o o o 