data_Ti2CrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   2.76
_cell_angle_alpha   101.63
_cell_angle_beta   101.63
_cell_angle_gamma   114.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrIr
_chemical_formula_sum   'Ti2 Cr1 Ir1'
_cell_volume   57.67
_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  0.84  0.92  0.28  1.0
  Ti  Ti3  1  0.84  0.08  0.28  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.7  0.0  0.0  1.0

data_Ti2CrIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   114.0
_cell_angle_beta   101.63
_cell_angle_gamma   101.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrIr
_chemical_formula_sum   'Ti2 Cr1 Ir1'
_cell_volume   57.67
_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  0.28  0.84  0.92  1.0
  Ti  Ti1  1  0.28  0.84  0.08  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.7  0.0  1.0

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