data_Mn5Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   6.22
_cell_angle_alpha   104.59
_cell_angle_beta   104.59
_cell_angle_gamma   31.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Au
_chemical_formula_sum   'Mn5 Au1'
_cell_volume   75.78
_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  0.11  0.0  0.76  1.0
  Mn  Mn2  1  0.8  0.0  0.19  1.0
  Mn  Mn3  1  0.56  0.0  0.59  1.0
  Mn  Mn4  1  0.09  0.0  0.9  1.0
  Mn  Mn5  1  0.35  0.0  0.5  1.0
  Au  Au0  1  0.02  0.0  0.07  1.0

data_Mn5Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   4.92
_cell_length_c   6.22
_cell_angle_alpha   104.59
_cell_angle_beta   90.0
_cell_angle_gamma   105.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Au
_chemical_formula_sum   'Mn5 Au1'
_cell_volume   75.78
_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  0.2  0.81  1.0
  Mn  Mn1  1  0.0  0.44  0.41  1.0
  Mn  Mn2  1  0.0  0.65  0.5  1.0
  Mn  Mn3  1  0.0  0.89  0.24  1.0
  Mn  Mn4  1  0.0  0.91  0.1  1.0
  Au  Au5  1  0.0  0.98  0.93  1.0

Mn Mn Mn Mn Mn Au