data_TiCuPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   139.51
_cell_angle_beta   139.51
_cell_angle_gamma   58.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuPd
_chemical_formula_sum   'Ti1 Cu1 Pd1'
_cell_volume   43.82
_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  0.48  1.0
  Cu  Cu0  1  0.0  0.0  0.02  1.0
  Pd  Pd1  1  0.0  0.0  0.73  1.0

data_TiCuPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   119.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCuPd
_chemical_formula_sum   'Ti2 Cu2 Pd2'
_cell_volume   87.65
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.48  0.0  0.48  1.0
  Cu  Cu1  2  0.02  0.0  0.02  1.0
  Pd  Pd2  2  0.23  0.5  0.73  1.0

Ti Cu Pd
Ti Cu Pd 0 2 o o o 1 2 o o - 