data_HfBAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBAs2
_chemical_formula_sum   'Hf1 B1 As2'
_cell_volume   73.15
_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  0.48  0.48  0.78  1.0
  B  B2  1  0.0  0.0  0.18  1.0
  As  As0  1  0.0  0.0  0.91  1.0
  As  As1  1  0.48  0.48  0.09  1.0

data_HfBAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfBAs2
_chemical_formula_sum   'Hf2 B2 As4'
_cell_volume   146.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.48  0.0  0.78  1.0
  B  B1  2  0.0  0.0  0.18  1.0
  As  As2  2  0.0  0.0  0.91  1.0
  As  As3  2  0.48  0.0  0.09  1.0

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