data_HfTaBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   152.25
_cell_angle_beta   152.25
_cell_angle_gamma   39.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaBe
_chemical_formula_sum   'Hf1 Ta1 Be1'
_cell_volume   49.42
_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  0.0  0.0  0.99  1.0
  Ta  Ta2  1  0.0  0.0  0.45  1.0
  Be  Be0  1  0.0  0.0  0.06  1.0

data_HfTaBe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   109.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTaBe
_chemical_formula_sum   'Hf2 Ta2 Be2'
_cell_volume   98.84
_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  0.01  1.0
  Ta  Ta1  2  0.0  0.0  0.55  1.0
  Be  Be2  2  0.0  0.0  0.94  1.0

Hf Ta Be