data_HfBe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   136.18
_cell_angle_beta   136.18
_cell_angle_gamma   63.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe2Se
_chemical_formula_sum   'Hf1 Be2 Se1'
_cell_volume   56.68
_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  Hf2  1  0.84  0.0  0.09  1.0
  Be  Be0  1  0.0  0.84  0.09  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.19  1.0

data_HfBe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   4.93
_cell_angle_alpha   111.91
_cell_angle_beta   111.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe2Se
_chemical_formula_sum   'Hf1 Be2 Se1'
_cell_volume   56.68
_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  0.09  0.25  0.25  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.25  0.09  0.25  1.0
  Se  Se3  1  0.19  0.19  0.19  1.0

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