data_HfTePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.73
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   101.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTePd2
_chemical_formula_sum   'Hf1 Te1 Pd2'
_cell_volume   79.96
_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  0.68  0.86  0.74  1.0
  Te  Te3  1  0.48  0.0  0.19  1.0
  Pd  Pd1  1  0.92  0.0  0.03  1.0
  Pd  Pd2  1  0.89  0.86  0.25  1.0

data_HfTePd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   3.73
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   101.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTePd2
_chemical_formula_sum   'Hf1 Te1 Pd2'
_cell_volume   79.96
_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  0.68  0.86  0.74  1.0
  Te  Te1  1  0.48  0.0  0.19  1.0
  Pd  Pd2  1  0.89  0.86  0.25  1.0
  Pd  Pd3  1  0.92  0.0  0.03  1.0

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