data_HfBAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   3.56
_cell_angle_alpha   94.31
_cell_angle_beta   94.31
_cell_angle_gamma   109.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBAs2
_chemical_formula_sum   'Hf1 B1 As2'
_cell_volume   67.23
_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  Hf3  1  0.6  0.0  0.0  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.07  0.83  0.76  1.0
  As  As1  1  0.07  0.17  0.76  1.0

data_HfBAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   109.21
_cell_angle_beta   94.31
_cell_angle_gamma   94.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBAs2
_chemical_formula_sum   'Hf1 B1 As2'
_cell_volume   67.23
_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  0.0  0.6  0.0  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.76  0.07  0.17  1.0
  As  As3  1  0.76  0.07  0.83  1.0

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