data_Hf2TePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TePd
_chemical_formula_sum   'Hf2 Te1 Pd1'
_cell_volume   83.5
_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
  Hf  Hf0  1  0.0  0.0  0.21  1.0
  Hf  Hf1  1  0.82  0.82  0.73  1.0
  Te  Te3  1  0.82  0.82  0.8  1.0
  Pd  Pd2  1  0.0  0.0  0.95  1.0

data_Hf2TePd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2TePd
_chemical_formula_sum   'Hf4 Te2 Pd2'
_cell_volume   167.0
_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
  Hf  Hf0  2  0.0  0.0  0.21  1.0
  Hf  Hf1  2  0.32  0.5  0.73  1.0
  Te  Te2  2  0.32  0.5  0.8  1.0
  Pd  Pd3  2  0.0  0.0  0.95  1.0

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