data_TiSnPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   126.11
_cell_angle_beta   126.11
_cell_angle_gamma   79.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSnPd2
_chemical_formula_sum   'Ti1 Sn1 Pd2'
_cell_volume   67.17
_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
  Sn  Sn2  1  0.0  0.0  0.64  1.0
  Pd  Pd0  1  0.15  0.0  0.82  1.0
  Pd  Pd1  1  0.0  0.15  0.82  1.0

data_TiSnPd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   129.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiSnPd2
_chemical_formula_sum   'Ti2 Sn2 Pd4'
_cell_volume   134.33
_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
  Sn  Sn1  2  0.36  0.0  0.36  1.0
  Pd  Pd2  4  0.25  0.07  0.33  1.0

Ti Sn Pd Pd
Ti Sn Pd Pd 0 3 o o - 0 2 o o - 1 3 o o o 1 2 o o o 