data_BePbAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   6.56
_cell_angle_alpha   106.44
_cell_angle_beta   106.44
_cell_angle_gamma   58.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePbAu2
_chemical_formula_sum   'Be1 Pb1 Au2'
_cell_volume   80.26
_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
  Pb  Pb3  1  0.33  0.0  0.1  1.0
  Au  Au0  1  0.53  0.0  0.95  1.0
  Au  Au1  1  0.14  0.0  0.25  1.0

data_BePbAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   3.9
_cell_length_c   6.56
_cell_angle_alpha   106.44
_cell_angle_beta   90.0
_cell_angle_gamma   119.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePbAu2
_chemical_formula_sum   'Be1 Pb1 Au2'
_cell_volume   80.26
_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
  Pb  Pb1  1  0.0  0.67  0.9  1.0
  Au  Au2  1  0.0  0.47  0.05  1.0
  Au  Au3  1  0.0  0.86  0.75  1.0

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