data_HfNi2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   44.08
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNi2P
_chemical_formula_sum   'Hf1 Ni2 P1'
_cell_volume   56.23
_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  0.79  0.0  0.44  1.0
  Ni  Ni1  1  0.0  0.0  0.53  1.0
  Ni  Ni2  1  0.79  0.0  0.9  1.0
  P  P3  1  0.0  0.0  0.16  1.0

data_HfNi2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   4.76
_cell_angle_alpha   90.0
_cell_angle_beta   112.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNi2P
_chemical_formula_sum   'Hf1 Ni2 P1'
_cell_volume   56.23
_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  0.56  0.79  0.56  1.0
  Ni  Ni1  1  0.1  0.79  0.1  1.0
  Ni  Ni2  1  0.47  0.0  0.47  1.0
  P  P3  1  0.84  0.0  0.84  1.0

Hf Ni Ni P
Hf Ni Ni P 0 1 + o o 0 3 + o o 1 3 o o o 2 3 + o + 