data_Mn5Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   3.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   142.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Au
_chemical_formula_sum   'Mn5 Au1'
_cell_volume   71.34
_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
  Mn  Mn1  1  0.83  0.85  0.0  1.0
  Mn  Mn2  1  0.83  0.41  0.84  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Mn  Mn4  1  0.83  0.59  0.84  1.0
  Mn  Mn5  1  0.83  0.15  0.0  1.0
  Au  Au0  1  0.83  0.0  0.84  1.0

data_Mn5Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.68
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   109.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Au
_chemical_formula_sum   'Mn5 Au1'
_cell_volume   71.34
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.15  0.0  0.32  1.0
  Mn  Mn2  1  0.41  0.16  0.59  1.0
  Mn  Mn3  1  0.59  0.16  0.76  1.0
  Mn  Mn4  1  0.85  0.0  0.03  1.0
  Au  Au5  1  0.0  0.16  0.17  1.0

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