data_Hf2BiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2BiAs
_chemical_formula_sum   'Hf2 Bi1 As1'
_cell_volume   93.72
_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  Hf2  1  0.0  0.0  0.96  1.0
  Hf  Hf3  1  0.52  0.0  0.17  1.0
  Bi  Bi1  1  0.52  0.0  0.45  1.0
  As  As0  1  0.0  0.0  0.22  1.0

data_Hf2BiAs
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Hf2BiAs
_chemical_formula_sum   'Hf2 Bi1 As1'
_cell_volume   93.78
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.96  1.0
  Hf  Hf1  1  0.52  0.0  0.17  1.0
  Bi  Bi2  1  0.52  0.0  0.45  1.0
  As  As3  1  0.0  0.0  0.22  1.0

Hf Hf Bi As
Hf Hf Bi As 0 3 o o + 1 3 o o o 1 3 + o o 1 2 o o o 2 3 + o o 