data_Hf2NiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.41
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   93.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NiAs
_chemical_formula_sum   'Hf2 Ni1 As1'
_cell_volume   68.55
_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  Hf1  1  0.44  0.71  0.42  1.0
  Hf  Hf2  1  0.62  0.71  0.44  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.81  0.0  0.93  1.0

data_Hf2NiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.43
_cell_length_c   5.87
_cell_angle_alpha   93.69
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NiAs
_chemical_formula_sum   'Hf2 Ni1 As1'
_cell_volume   68.55
_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  0.29  0.38  0.56  1.0
  Hf  Hf1  1  0.29  0.56  0.58  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.19  0.07  1.0

Hf Hf Ni As