data_Hf2ZrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   35.8
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZrSe
_chemical_formula_sum   'Hf2 Zr1 Se1'
_cell_volume   84.02
_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  0.04  1.0
  Hf  Hf1  1  0.41  0.0  0.9  1.0
  Zr  Zr3  1  0.41  0.0  0.14  1.0
  Se  Se2  1  0.0  0.0  0.62  1.0

data_Hf2ZrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.81
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   107.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZrSe
_chemical_formula_sum   'Hf2 Zr1 Se1'
_cell_volume   84.02
_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  0.1  0.41  0.1  1.0
  Hf  Hf1  1  0.96  0.0  0.96  1.0
  Zr  Zr2  1  0.86  0.41  0.86  1.0
  Se  Se3  1  0.38  0.0  0.38  1.0

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