data_BeRuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   148.29
_cell_angle_beta   128.38
_cell_angle_gamma   61.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeRuAu2
_chemical_formula_sum   'Be1 Ru1 Au2'
_cell_volume   58.46
_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  0.53  1.0
  Ru  Ru3  1  0.0  0.28  0.88  1.0
  Au  Au0  1  0.0  0.0  0.95  1.0
  Au  Au1  1  0.43  0.0  0.58  1.0

data_BeRuAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.56
_cell_length_c   5.23
_cell_angle_alpha   115.81
_cell_angle_beta   105.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeRuAu2
_chemical_formula_sum   'Be1 Ru1 Au2'
_cell_volume   58.46
_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  0.53  0.53  1.0
  Ru  Ru1  1  0.72  0.6  0.6  1.0
  Au  Au2  1  0.0  0.58  0.15  1.0
  Au  Au3  1  0.0  0.95  0.95  1.0

Be Ru Au Au