data_TiCuPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   130.0
_cell_angle_beta   130.0
_cell_angle_gamma   73.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuPd2
_chemical_formula_sum   'Ti1 Cu1 Pd2'
_cell_volume   58.28
_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  Ti3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.74  1.0
  Pd  Pd1  1  0.0  0.97  0.87  1.0
  Pd  Pd2  1  0.97  0.0  0.87  1.0

data_TiCuPd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   126.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCuPd2
_chemical_formula_sum   'Ti2 Cu2 Pd4'
_cell_volume   116.55
_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  0.0  0.0  0.0  1.0
  Cu  Cu1  2  0.0  0.0  0.74  1.0
  Pd  Pd2  4  0.01  0.01  0.9  1.0

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