data_SiTePd2
_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   123.64
_cell_angle_beta   123.64
_cell_angle_gamma   83.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTePd2
_chemical_formula_sum   'Si1 Te1 Pd2'
_cell_volume   70.94
_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  Si2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.53  1.0
  Pd  Pd0  1  0.0  0.24  0.77  1.0
  Pd  Pd1  1  0.24  0.0  0.77  1.0

data_SiTePd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   131.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiTePd2
_chemical_formula_sum   'Si2 Te2 Pd4'
_cell_volume   141.88
_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
  Si  Si0  2  0.0  0.0  0.0  1.0
  Te  Te1  2  0.47  0.0  0.47  1.0
  Pd  Pd2  4  0.35  0.12  0.48  1.0

Si Te Pd Pd