data_Be2Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2Au3
_chemical_formula_sum   'Be2 Au3'
_cell_volume   74.42
_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
  Be  Be3  1  0.06  0.19  0.85  1.0
  Be  Be4  1  0.0  0.38  0.21  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.06  0.19  0.35  1.0
  Au  Au2  1  0.0  0.38  0.7  1.0

data_Be2Au3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2Au3
_chemical_formula_sum   'Be2 Au3'
_cell_volume   74.42
_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
  Be  Be0  1  -0.0  0.38  0.21  1.0
  Be  Be1  1  0.06  0.19  0.85  1.0
  Au  Au2  1  -0.0  0.38  0.7  1.0
  Au  Au3  1  0.0  0.0  0.0  1.0
  Au  Au4  1  0.06  0.19  0.35  1.0

Be Be Au Au Au
Be Be Au Au Au 0 4 o o o 0 2 o o + 1 3 o o o 