data_BeNiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   146.97
_cell_angle_beta   129.89
_cell_angle_gamma   61.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNiAu2
_chemical_formula_sum   'Be1 Ni1 Au2'
_cell_volume   54.47
_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  0.47  1.0
  Ni  Ni3  1  0.0  0.15  0.81  1.0
  Au  Au0  1  0.0  0.0  0.72  1.0
  Au  Au1  1  0.45  0.0  0.5  1.0

data_BeNiAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.31
_cell_length_c   5.09
_cell_angle_alpha   115.05
_cell_angle_beta   106.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNiAu2
_chemical_formula_sum   'Be1 Ni1 Au2'
_cell_volume   54.47
_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  0.53  0.53  0.53  1.0
  Ni  Ni1  1  0.19  0.34  0.34  1.0
  Au  Au2  1  0.28  0.28  0.28  1.0
  Au  Au3  1  0.94  0.5  0.94  1.0

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