data_HfAs2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   140.88
_cell_angle_beta   135.94
_cell_angle_gamma   60.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAs2Pd
_chemical_formula_sum   'Hf1 As2 Pd1'
_cell_volume   70.27
_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  Hf2  1  0.0  0.04  0.06  1.0
  As  As0  1  0.0  0.04  0.54  1.0
  As  As1  1  0.0  0.0  0.29  1.0
  Pd  Pd3  1  0.0  0.0  0.25  1.0

data_HfAs2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   4.09
_cell_length_c   5.45
_cell_angle_alpha   112.03
_cell_angle_beta   109.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAs2Pd
_chemical_formula_sum   'Hf1 As2 Pd1'
_cell_volume   70.27
_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  0.96  0.01  0.01  1.0
  As  As1  1  0.0  0.29  0.29  1.0
  As  As2  1  0.96  0.5  0.5  1.0
  Pd  Pd3  1  0.0  0.25  0.25  1.0

Hf As As Pd