data_TiCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   6.41
_cell_angle_alpha   112.08
_cell_angle_beta   112.08
_cell_angle_gamma   34.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr
_chemical_formula_sum   'Ti3 Cr3'
_cell_volume   83.73
_cell_formula_units_Z   3
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  0.72  0.0  0.16  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.36  0.0  0.73  1.0
  Cr  Cr0  1  0.59  0.0  0.75  1.0
  Cr  Cr1  1  0.74  0.0  0.95  1.0
  Cr  Cr2  1  0.49  0.0  0.14  1.0

data_TiCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   5.02
_cell_length_c   6.41
_cell_angle_alpha   112.08
_cell_angle_beta   90.0
_cell_angle_gamma   107.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr
_chemical_formula_sum   'Ti3 Cr3'
_cell_volume   83.73
_cell_formula_units_Z   3
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  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.28  0.84  1.0
  Ti  Ti2  1  0.0  0.64  0.27  1.0
  Cr  Cr3  1  0.0  0.26  0.05  1.0
  Cr  Cr4  1  0.0  0.41  0.25  1.0
  Cr  Cr5  1  0.0  0.51  0.86  1.0

Ti Ti Ti Cr Cr Cr
Ti Ti Ti Cr Cr Cr 0 5 o o o 0 4 o o - 1 4 - o - 2 3 o o o 3 4 o o o 