data_HfZn2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZn2As
_chemical_formula_sum   'Hf1 Zn2 As1'
_cell_volume   73.74
_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  0.0  0.0  0.43  1.0
  Zn  Zn2  1  0.69  0.0  0.7  1.0
  Zn  Zn3  1  0.69  0.0  0.15  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_HfZn2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZn2As
_chemical_formula_sum   'Hf1 Zn2 As1'
_cell_volume   73.74
_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  0.0  0.43  1.0
  Zn  Zn1  1  0.69  0.0  0.15  1.0
  Zn  Zn2  1  0.69  0.0  0.7  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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