data_BeFe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   4.38
_cell_angle_alpha   129.33
_cell_angle_beta   127.59
_cell_angle_gamma   75.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFe2Au
_chemical_formula_sum   'Be1 Fe2 Au1'
_cell_volume   50.21
_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  0.72  1.0
  Fe  Fe2  1  0.88  0.0  0.05  1.0
  Fe  Fe3  1  0.0  0.0  0.18  1.0
  Au  Au0  1  0.88  0.0  0.42  1.0

data_BeFe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   3.87
_cell_length_c   4.38
_cell_angle_alpha   116.2
_cell_angle_beta   115.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFe2Au
_chemical_formula_sum   'Be1 Fe2 Au1'
_cell_volume   50.21
_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  0.72  0.72  1.0
  Fe  Fe1  1  0.0  0.05  0.18  1.0
  Fe  Fe2  1  0.0  0.18  0.18  1.0
  Au  Au3  1  0.0  0.42  0.54  1.0

Be Fe Fe Au