data_BeGa2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   8.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGa2Au
_chemical_formula_sum   'Be1 Ga2 Au1'
_cell_volume   63.43
_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  0.0  1.0
  Ga  Ga2  1  0.59  0.0  0.83  1.0
  Ga  Ga3  1  0.59  0.0  0.34  1.0
  Au  Au0  1  0.0  0.0  0.08  1.0

data_BeGa2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   8.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGa2Au
_chemical_formula_sum   'Be1 Ga2 Au1'
_cell_volume   63.43
_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  0.0  0.0  1.0
  Ga  Ga1  1  0.59  0.0  0.34  1.0
  Ga  Ga2  1  0.59  0.0  0.83  1.0
  Au  Au3  1  0.0  0.0  0.08  1.0

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