data_Ti2CrIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   2.8
_cell_angle_alpha   99.76
_cell_angle_beta   99.76
_cell_angle_gamma   116.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrIn
_chemical_formula_sum   'Ti2 Cr1 In1'
_cell_volume   66.17
_cell_formula_units_Z   1
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  0.94  0.76  0.33  1.0
  Ti  Ti3  1  0.94  0.24  0.33  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.78  0.0  0.0  1.0

data_Ti2CrIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   116.41
_cell_angle_beta   99.76
_cell_angle_gamma   99.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrIn
_chemical_formula_sum   'Ti2 Cr1 In1'
_cell_volume   66.17
_cell_formula_units_Z   1
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  0.33  0.94  0.24  1.0
  Ti  Ti1  1  0.33  0.94  0.76  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  In  In3  1  -0.0  0.78  0.0  1.0

Ti Ti Cr In
Ti Ti Cr In 0 2 + + o 0 2 + + + 1 3 o o o 2 3 - o o 