data_BeRuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   149.78
_cell_angle_beta   149.78
_cell_angle_gamma   43.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeRuAu
_chemical_formula_sum   'Be1 Ru1 Au1'
_cell_volume   39.76
_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  0.24  1.0
  Ru  Ru2  1  0.0  0.0  0.96  1.0
  Au  Au0  1  0.0  0.0  0.87  1.0

data_BeRuAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   111.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeRuAu
_chemical_formula_sum   'Be2 Ru2 Au2'
_cell_volume   79.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.24  0.0  0.24  1.0
  Ru  Ru1  2  0.46  0.5  0.96  1.0
  Au  Au2  2  0.37  0.5  0.87  1.0

Be Ru Au