data_MnAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAu2
_chemical_formula_sum   'Mn2 Au4'
_cell_volume   103.45
_cell_formula_units_Z   2
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
  Mn  Mn4  1  0.0  0.66  0.41  1.0
  Mn  Mn5  1  0.3  0.33  0.22  1.0
  Au  Au0  1  0.0  0.0  0.81  1.0
  Au  Au1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.0  0.66  0.22  1.0
  Au  Au3  1  0.3  0.33  0.41  1.0

data_MnAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAu2
_chemical_formula_sum   'Mn2 Au4'
_cell_volume   103.45
_cell_formula_units_Z   2
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
  Mn  Mn0  1  -0.0  0.66  0.41  1.0
  Mn  Mn1  1  0.3  0.33  0.22  1.0
  Au  Au2  1  -0.0  0.66  0.22  1.0
  Au  Au3  1  0.0  0.0  0.0  1.0
  Au  Au4  1  0.0  0.0  0.81  1.0
  Au  Au5  1  0.3  0.33  0.41  1.0

Mn Mn Au Au Au Au
Mn Mn Au Au Au Au 0 4 o o o 1 5 o o o 2 3 o o + 