data_BeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.87
_cell_angle_alpha   106.17
_cell_angle_beta   106.17
_cell_angle_gamma   30.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAu2
_chemical_formula_sum   'Be2 Au4'
_cell_volume   90.13
_cell_formula_units_Z   2
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
  Be  Be4  1  0.99  0.0  0.09  1.0
  Be  Be5  1  0.14  0.0  0.53  1.0
  Au  Au0  1  0.85  0.0  0.56  1.0
  Au  Au1  1  0.17  0.0  0.37  1.0
  Au  Au2  1  0.96  0.0  0.25  1.0
  Au  Au3  1  0.28  0.0  0.06  1.0

data_BeAu2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.97
_cell_length_b   5.61
_cell_length_c   5.87
_cell_angle_alpha   106.17
_cell_angle_beta   90.0
_cell_angle_gamma   105.32
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BeAu2
_chemical_formula_sum   'Be2 Au4'
_cell_volume   90.13
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Be  Be0  2  0.0  0.42  0.28  1.0
  Au  Au1  2  0.0  0.28  0.75  1.0
  Au  Au2  2  0.0  0.4  0.44  1.0

Be Be Au Au Au Au