data_Ti2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   106.25
_cell_angle_beta   106.25
_cell_angle_gamma   116.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Cr
_chemical_formula_sum   'Ti4 Cr2'
_cell_volume   94.16
_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  Ti2  1  0.97  0.02  0.0  1.0
  Ti  Ti3  1  0.97  0.98  0.63  1.0
  Ti  Ti4  1  0.02  0.01  0.0  1.0
  Ti  Ti5  1  0.02  0.97  0.63  1.0
  Cr  Cr0  1  0.0  0.0  0.32  1.0
  Cr  Cr1  1  0.0  0.0  0.95  1.0

data_Ti2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   106.25
_cell_angle_beta   106.25
_cell_angle_gamma   116.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Cr
_chemical_formula_sum   'Ti4 Cr2'
_cell_volume   94.16
_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  0.02  0.97  0.63  1.0
  Ti  Ti1  1  0.02  0.01  0.0  1.0
  Ti  Ti2  1  0.97  0.98  0.63  1.0
  Ti  Ti3  1  0.97  0.02  0.0  1.0
  Cr  Cr4  1  0.0  0.0  0.32  1.0
  Cr  Cr5  1  0.0  0.0  0.95  1.0

Ti Ti Ti Ti Cr Cr