data_Ti2CrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   2.71
_cell_angle_alpha   101.47
_cell_angle_beta   101.47
_cell_angle_gamma   112.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrPd
_chemical_formula_sum   'Ti2 Cr1 Pd1'
_cell_volume   58.98
_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  0.91  0.92  0.27  1.0
  Ti  Ti3  1  0.91  0.08  0.27  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.79  0.0  0.0  1.0

data_Ti2CrPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   112.35
_cell_angle_beta   101.47
_cell_angle_gamma   101.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrPd
_chemical_formula_sum   'Ti2 Cr1 Pd1'
_cell_volume   58.98
_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  0.27  0.91  0.92  1.0
  Ti  Ti1  1  0.27  0.91  0.08  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.79  0.0  1.0

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