data_Be2CuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76
_cell_length_b   7.76
_cell_length_c   7.76
_cell_angle_alpha   20.34
_cell_angle_beta   20.34
_cell_angle_gamma   20.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CuAu
_chemical_formula_sum   'Be2 Cu1 Au1'
_cell_volume   49.44
_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  Be1  1  0.0  0.0  0.98  1.0
  Be  Be2  1  0.0  0.0  0.82  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.4  1.0

data_Be2CuAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.75
_cell_length_b   2.74
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   101.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Be2CuAu
_chemical_formula_sum   'Be4 Cu2 Au2'
_cell_volume   98.88
_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
  Be  Be0  2  0.0  0.0  0.02  1.0
  Be  Be1  2  0.0  0.0  0.18  1.0
  Cu  Cu2  2  0.0  0.0  0.0  1.0
  Au  Au3  2  0.0  0.0  0.6  1.0

Be Be Cu Au
Be Be Cu Au 0 2 o o + 0 1 o o o 0 3 o o + 1 2 o o + 1 3 o o o 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 