data_BeAsAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76
_cell_length_b   8.76
_cell_length_c   8.76
_cell_angle_alpha   19.5
_cell_angle_beta   19.5
_cell_angle_gamma   19.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAsAu2
_chemical_formula_sum   'Be1 As1 Au2'
_cell_volume   65.54
_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  Be3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.89  1.0
  Au  Au1  1  0.0  0.0  0.85  1.0
  Au  Au2  1  0.0  0.0  0.94  1.0

data_BeAsAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.14
_cell_length_b   2.97
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   101.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeAsAu2
_chemical_formula_sum   'Be2 As2 Au4'
_cell_volume   131.08
_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  0.0  0.0  0.0  1.0
  As  As1  2  0.0  0.0  0.11  1.0
  Au  Au2  2  0.0  0.0  0.06  1.0
  Au  Au3  2  0.0  0.0  0.15  1.0

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