data_Hf2ZrAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.13
_cell_angle_alpha   104.65
_cell_angle_beta   104.65
_cell_angle_gamma   37.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZrAs
_chemical_formula_sum   'Hf2 Zr1 As1'
_cell_volume   82.4
_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  0.63  0.0  0.83  1.0
  Hf  Hf2  1  0.92  0.0  0.12  1.0
  Zr  Zr3  1  0.28  0.0  0.47  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Hf2ZrAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   5.13
_cell_length_c   5.24
_cell_angle_alpha   104.65
_cell_angle_beta   108.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZrAs
_chemical_formula_sum   'Hf2 Zr1 As1'
_cell_volume   82.4
_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  0.12  0.92  1.0
  Hf  Hf1  1  0.0  0.83  0.63  1.0
  Zr  Zr2  1  0.0  0.47  0.28  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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