data_Mn2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35
_cell_length_b   7.35
_cell_length_c   7.35
_cell_angle_alpha   155.4
_cell_angle_beta   149.41
_cell_angle_gamma   39.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Au
_chemical_formula_sum   'Mn4 Au2'
_cell_volume   84.1
_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  Mn2  1  0.0  0.97  0.5  1.0
  Mn  Mn3  1  0.0  0.97  0.81  1.0
  Mn  Mn4  1  0.57  0.97  0.11  1.0
  Mn  Mn5  1  0.57  0.97  0.42  1.0
  Au  Au0  1  0.0  0.97  0.7  1.0
  Au  Au1  1  0.57  0.97  0.21  1.0

data_Mn2Au
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.13
_cell_length_b   3.88
_cell_length_c   7.35
_cell_angle_alpha   105.3
_cell_angle_beta   102.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mn2Au
_chemical_formula_sum   'Mn4 Au2'
_cell_volume   84.1
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.13  0.85  0.13  1.0
  Mn  Mn1  2  0.18  0.46  0.18  1.0
  Au  Au2  2  0.03  0.74  0.03  1.0

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