data_LaNb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.86
_cell_angle_alpha   98.16
_cell_angle_beta   98.16
_cell_angle_gamma   34.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNb2Au
_chemical_formula_sum   'La1 Nb2 Au1'
_cell_volume   89.0
_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  La1  1  0.35  0.0  0.57  1.0
  Nb  Nb2  1  0.94  0.0  0.39  1.0
  Nb  Nb3  1  0.74  0.0  0.48  1.0
  Au  Au0  1  0.67  0.0  0.03  1.0

data_LaNb2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.21
_cell_length_c   5.86
_cell_angle_alpha   98.16
_cell_angle_beta   90.0
_cell_angle_gamma   107.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNb2Au
_chemical_formula_sum   'La1 Nb2 Au1'
_cell_volume   89.0
_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  0.0  0.65  0.43  1.0
  Nb  Nb1  1  0.0  0.06  0.61  1.0
  Nb  Nb2  1  0.0  0.26  0.52  1.0
  Au  Au3  1  0.0  0.33  0.97  1.0

La Nb Nb Au
La Nb Nb Au 0 1 - o o 0 2 o o o 0 3 o o + 1 2 o o o 1 3 o o o 2 3 o o o 