data_HfBeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   8.57
_cell_length_c   8.57
_cell_angle_alpha   23.38
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBeBr2
_chemical_formula_sum   'Hf1 Be1 Br2'
_cell_volume   100.59
_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  Hf3  1  0.73  0.0  0.84  1.0
  Be  Be0  1  0.0  0.0  0.4  1.0
  Br  Br1  1  0.73  0.0  0.4  1.0
  Br  Br2  1  0.0  0.0  0.41  1.0

data_HfBeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   3.47
_cell_length_c   8.57
_cell_angle_alpha   101.69
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBeBr2
_chemical_formula_sum   'Hf1 Be1 Br2'
_cell_volume   100.59
_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  0.27  0.84  0.84  1.0
  Be  Be1  1  0.0  0.4  0.4  1.0
  Br  Br2  1  0.0  0.41  0.41  1.0
  Br  Br3  1  0.27  0.4  0.4  1.0

Hf Be Br Br