data_HfZn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   3.19
_cell_angle_alpha   98.67
_cell_angle_beta   98.67
_cell_angle_gamma   122.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZn2Se
_chemical_formula_sum   'Hf1 Zn2 Se1'
_cell_volume   75.26
_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  0.61  0.0  0.0  1.0
  Zn  Zn2  1  0.8  0.38  0.52  1.0
  Zn  Zn3  1  0.8  0.62  0.52  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_HfZn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.19
_cell_length_c   5.43
_cell_angle_alpha   112.94
_cell_angle_beta   98.67
_cell_angle_gamma   107.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZn2Se
_chemical_formula_sum   'Hf1 Zn2 Se1'
_cell_volume   75.26
_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  0.61  1.0
  Zn  Zn1  1  0.13  0.62  0.42  1.0
  Zn  Zn2  1  0.9  0.38  0.18  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Hf Zn Zn Se
Hf Zn Zn Se 0 1 o o o 0 3 + o o 1 2 o o o 2 3 + + + 