data_Ta2SiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2SiPd
_chemical_formula_sum   'Ta2 Si1 Pd1'
_cell_volume   64.28
_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
  Ta  Ta2  1  0.42  0.42  0.73  1.0
  Ta  Ta3  1  0.0  0.0  0.06  1.0
  Si  Si1  1  0.0  0.0  0.83  1.0
  Pd  Pd0  1  0.42  0.42  0.24  1.0

data_Ta2SiPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.02
_cell_length_b   4.02
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2SiPd
_chemical_formula_sum   'Ta4 Si2 Pd2'
_cell_volume   128.57
_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
  Ta  Ta0  2  0.0  0.0  0.06  1.0
  Ta  Ta1  2  0.42  0.0  0.73  1.0
  Si  Si2  2  0.0  0.0  0.83  1.0
  Pd  Pd3  2  0.42  0.0  0.24  1.0

Ta Ta Si Pd
Ta Ta Si Pd 0 2 o o o 0 2 o + o 0 2 + o o 1 2 o o - 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 3 3 + o o 3 3 o + o 