data_Si2TePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   3.79
_cell_angle_alpha   108.46
_cell_angle_beta   108.46
_cell_angle_gamma   124.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2TePd
_chemical_formula_sum   'Si2 Te1 Pd1'
_cell_volume   73.93
_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
  Si  Si1  1  0.04  0.49  0.39  1.0
  Si  Si2  1  0.04  0.51  0.39  1.0
  Te  Te3  1  0.65  0.0  0.0  1.0
  Pd  Pd0  1  0.0  0.0  0.0  1.0

data_Si2TePd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   3.9
_cell_length_c   5.67
_cell_angle_alpha   109.08
_cell_angle_beta   108.46
_cell_angle_gamma   92.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2TePd
_chemical_formula_sum   'Si2 Te1 Pd1'
_cell_volume   73.93
_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
  Si  Si0  1  0.88  0.49  0.53  1.0
  Si  Si1  1  0.9  0.51  0.55  1.0
  Te  Te2  1  0.0  0.0  0.65  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

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