data_HfBeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   35.65
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBeSe2
_chemical_formula_sum   'Hf1 Be1 Se2'
_cell_volume   70.88
_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  0.77  0.0  0.7  1.0
  Be  Be0  1  0.0  0.0  0.62  1.0
  Se  Se2  1  0.77  0.0  0.12  1.0
  Se  Se3  1  0.0  0.0  0.28  1.0

data_HfBeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   3.59
_cell_length_c   5.86
_cell_angle_alpha   107.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBeSe2
_chemical_formula_sum   'Hf1 Be1 Se2'
_cell_volume   70.88
_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  0.23  0.7  0.7  1.0
  Be  Be1  1  0.0  0.62  0.62  1.0
  Se  Se2  1  0.0  0.28  0.28  1.0
  Se  Se3  1  0.23  0.12  0.12  1.0

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