data_BeInAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   5.91
_cell_angle_alpha   109.71
_cell_angle_beta   109.71
_cell_angle_gamma   46.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeInAu2
_chemical_formula_sum   'Be1 In1 Au2'
_cell_volume   74.5
_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  0.14  0.0  0.75  1.0
  In  In3  1  0.03  0.0  0.04  1.0
  Au  Au0  1  0.91  0.0  0.25  1.0
  Au  Au1  1  0.52  0.0  0.2  1.0

data_BeInAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   4.31
_cell_length_c   5.91
_cell_angle_alpha   109.71
_cell_angle_beta   90.0
_cell_angle_gamma   113.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeInAu2
_chemical_formula_sum   'Be1 In1 Au2'
_cell_volume   74.5
_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  0.86  0.25  1.0
  In  In1  1  0.0  0.97  0.96  1.0
  Au  Au2  1  0.0  0.09  0.75  1.0
  Au  Au3  1  0.0  0.48  0.8  1.0

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