data_TiCr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr3
_chemical_formula_sum   'Ti2 Cr6'
_cell_volume   104.49
_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  Ti6  1  0.56  0.48  0.44  1.0
  Ti  Ti7  1  0.0  0.96  0.15  1.0
  Cr  Cr0  1  0.0  0.43  0.44  1.0
  Cr  Cr1  1  0.56  0.01  0.15  1.0
  Cr  Cr2  1  0.33  0.73  0.44  1.0
  Cr  Cr3  1  0.24  0.71  0.15  1.0
  Cr  Cr4  1  0.67  0.73  0.44  1.0
  Cr  Cr5  1  0.89  0.71  0.15  1.0

data_TiCr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.59
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiCr3
_chemical_formula_sum   'Ti2 Cr6'
_cell_volume   104.49
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.15  0.28  0.26  1.0
  Cr  Cr1  2  0.15  0.05  0.51  1.0
  Cr  Cr2  2  0.15  0.39  0.51  1.0
  Cr  Cr3  2  0.15  0.72  0.21  1.0

Ti Ti Cr Cr Cr Cr Cr Cr