data_Hf3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   143.75
_cell_angle_beta   73.44
_cell_angle_gamma   118.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3As
_chemical_formula_sum   'Hf3 As1'
_cell_volume   83.82
_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  0.7  0.0  0.39  1.0
  Hf  Hf2  1  0.7  0.82  0.11  1.0
  Hf  Hf3  1  0.0  0.57  0.91  1.0
  As  As0  1  0.0  0.0  0.32  1.0

data_Hf3As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   61.4
_cell_angle_beta   71.87
_cell_angle_gamma   71.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3As
_chemical_formula_sum   'Hf3 As1'
_cell_volume   83.82
_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  0.43  0.0  0.66  1.0
  Hf  Hf1  1  0.7  0.3  0.61  1.0
  Hf  Hf2  1  0.88  0.3  0.71  1.0
  As  As3  1  0.0  0.0  0.68  1.0

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