data_HfAs2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   4.14
_cell_angle_alpha   107.39
_cell_angle_beta   107.39
_cell_angle_gamma   115.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAs2P
_chemical_formula_sum   'Hf1 As2 P1'
_cell_volume   78.51
_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  0.68  0.0  0.0  1.0
  As  As0  1  0.18  0.14  0.71  1.0
  As  As1  1  0.18  0.86  0.71  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_HfAs2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.58
_cell_length_c   5.04
_cell_angle_alpha   110.63
_cell_angle_beta   107.39
_cell_angle_gamma   104.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAs2P
_chemical_formula_sum   'Hf1 As2 P1'
_cell_volume   78.51
_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  0.68  1.0
  As  As1  1  0.58  0.86  0.04  1.0
  As  As2  1  0.85  0.14  0.31  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Hf As As P
Hf As As P 0 3 + o o 1 2 o - o 1 3 o o + 2 3 o + + 