data_Ti2MnPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   136.16
_cell_angle_beta   136.16
_cell_angle_gamma   63.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2MnPd
_chemical_formula_sum   'Ti2 Mn1 Pd1'
_cell_volume   60.67
_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  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.88  0.0  0.14  1.0
  Mn  Mn0  1  0.0  0.0  0.28  1.0
  Pd  Pd1  1  0.0  0.88  0.14  1.0

data_Ti2MnPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   5.04
_cell_angle_alpha   111.92
_cell_angle_beta   111.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2MnPd
_chemical_formula_sum   'Ti2 Mn1 Pd1'
_cell_volume   60.67
_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  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.14  0.26  0.26  1.0
  Mn  Mn2  1  0.28  0.28  0.28  1.0
  Pd  Pd3  1  0.26  0.14  0.26  1.0

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