data_BeCuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14
_cell_length_b   8.14
_cell_length_c   8.14
_cell_angle_alpha   20.63
_cell_angle_beta   20.63
_cell_angle_gamma   20.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCuAu2
_chemical_formula_sum   'Be1 Cu1 Au2'
_cell_volume   58.54
_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  Be2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.94  1.0
  Au  Au0  1  0.0  0.0  0.72  1.0
  Au  Au1  1  0.0  0.0  0.16  1.0

data_BeCuAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.05
_cell_length_b   2.91
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   101.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeCuAu2
_chemical_formula_sum   'Be2 Cu2 Au4'
_cell_volume   117.08
_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  0.0  1.0
  Cu  Cu1  2  0.0  0.0  0.06  1.0
  Au  Au2  2  0.0  0.0  0.28  1.0
  Au  Au3  2  0.0  0.0  0.84  1.0

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