data_LaFeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   134.2
_cell_angle_beta   128.99
_cell_angle_gamma   70.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFeAu2
_chemical_formula_sum   'La1 Fe1 Au2'
_cell_volume   84.63
_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
  La  La3  1  0.0  0.31  0.1  1.0
  Fe  Fe2  1  0.0  0.0  0.22  1.0
  Au  Au0  1  0.0  0.0  0.05  1.0
  Au  Au1  1  0.09  0.0  0.38  1.0

data_LaFeAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.18
_cell_length_b   4.63
_cell_length_c   5.37
_cell_angle_alpha   115.5
_cell_angle_beta   112.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFeAu2
_chemical_formula_sum   'La1 Fe1 Au2'
_cell_volume   84.63
_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
  La  La0  1  0.9  0.21  0.21  1.0
  Fe  Fe1  1  0.78  0.78  0.78  1.0
  Au  Au2  1  0.71  0.62  0.71  1.0
  Au  Au3  1  0.95  0.95  0.95  1.0

La Fe Au Au
La Fe Au Au 0 2 o o o 1 3 o o o 1 2 o o o 