data_HfInAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfInAs
_chemical_formula_sum   'Hf1 In1 As1'
_cell_volume   64.89
_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  0.61  0.93  0.27  1.0
  In  In2  1  0.0  0.86  0.77  1.0
  As  As0  1  0.0  0.0  0.15  1.0

data_HfInAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfInAs
_chemical_formula_sum   'Hf1 In1 As1'
_cell_volume   64.89
_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  0.61  0.93  0.27  1.0
  In  In1  1  0.0  0.86  0.77  1.0
  As  As2  1  0.0  0.0  0.15  1.0

Hf In As
Hf In As 0 2 + + o 1 1 + + o 1 1 o + o 1 1 + o o 1 2 o + + 