data_HfZr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Se
_chemical_formula_sum   'Hf1 Zr2 Se1'
_cell_volume   86.46
_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  0.97  1.0
  Zr  Zr2  1  0.65  0.65  0.79  1.0
  Zr  Zr3  1  0.65  0.65  0.16  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_HfZr2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfZr2Se
_chemical_formula_sum   'Hf2 Zr4 Se2'
_cell_volume   172.92
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.97  1.0
  Zr  Zr1  2  0.15  0.5  0.16  1.0
  Zr  Zr2  2  0.15  0.5  0.79  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Hf Zr Zr Se
Hf Zr Zr Se 0 3 o o + 0 1 - - o 0 2 - - + 1 3 + + + 2 3 + + o 