data_LaHf2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.38
_cell_angle_alpha   106.96
_cell_angle_beta   106.96
_cell_angle_gamma   33.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2Se
_chemical_formula_sum   'La1 Hf2 Se1'
_cell_volume   94.44
_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
  La  La2  1  0.67  0.0  0.56  1.0
  Hf  Hf0  1  0.82  0.0  0.01  1.0
  Hf  Hf1  1  0.52  0.0  0.11  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_LaHf2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.38
_cell_length_c   5.74
_cell_angle_alpha   106.96
_cell_angle_beta   106.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2Se
_chemical_formula_sum   'La1 Hf2 Se1'
_cell_volume   94.44
_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
  La  La0  1  0.0  0.56  0.67  1.0
  Hf  Hf1  1  0.0  0.01  0.82  1.0
  Hf  Hf2  1  0.0  0.11  0.52  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

La Hf Hf Se