data_HfZr2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2As
_chemical_formula_sum   'Hf1 Zr2 As1'
_cell_volume   85.68
_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  0.93  0.0  0.4  1.0
  Zr  Zr2  1  0.0  0.0  0.01  1.0
  Zr  Zr3  1  0.93  0.0  0.19  1.0
  As  As0  1  0.0  0.0  0.27  1.0

data_HfZr2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2As
_chemical_formula_sum   'Hf1 Zr2 As1'
_cell_volume   85.68
_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  0.93  0.0  0.4  1.0
  Zr  Zr1  1  0.0  0.0  0.01  1.0
  Zr  Zr2  1  0.93  0.0  0.19  1.0
  As  As3  1  0.0  0.0  0.27  1.0

Hf Zr Zr As