data_LaMnAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.92
_cell_length_c   3.39
_cell_angle_alpha   74.42
_cell_angle_beta   72.51
_cell_angle_gamma   33.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMnAu
_chemical_formula_sum   'La1 Mn1 Au1'
_cell_volume   62.5
_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  0.32  0.47  0.54  1.0
  Mn  Mn2  1  0.32  0.47  0.95  1.0
  Au  Au0  1  0.32  0.47  0.4  1.0

data_LaMnAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   10.9
_cell_length_c   3.39
_cell_angle_alpha   90.0
_cell_angle_beta   133.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaMnAu
_chemical_formula_sum   'La2 Mn2 Au2'
_cell_volume   125.01
_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
  La  La0  2  0.16  0.5  0.13  1.0
  Mn  Mn1  2  0.26  0.0  0.73  1.0
  Au  Au2  2  0.3  0.5  0.27  1.0

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