data_La2MnAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.55
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   95.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2MnAu
_chemical_formula_sum   'La2 Mn1 Au1'
_cell_volume   96.49
_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  0.41  0.77  0.93  1.0
  La  La2  1  0.4  0.77  0.72  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.63  0.0  0.82  1.0

data_La2MnAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   3.56
_cell_length_c   7.68
_cell_angle_alpha   95.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2MnAu
_chemical_formula_sum   'La2 Mn1 Au1'
_cell_volume   96.49
_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  0.23  0.59  0.07  1.0
  La  La1  1  0.23  0.6  0.28  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.37  0.18  1.0

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